Supplementary material: Table 1. List of protein structures, all solved from X-ray crystallography at ultra high resolution, as available in June 2002 along with their refinement and structural data.

 

 

PDB ID

Protein Name

Resolu-tion ()

Refinement program

R-Factor

No of Amino acids

No of chains

No of highly non planar peptides

Test of skew

w<170o

w>091o

1A6G

Carbonmonoxy-Myoglobin

1.15

SHELXL-97

0.1284

151

1

2

3

0.146

1A6K

Aquomet-Myoglobin

1.1

SHELXL-97

0.1323

151

1

3

4

0.183

1A6M

Oxy-Myoglobin

1

SHELXL-97

0.1269

151

1

1

4

0.168

1A6N

Deoxy-Myoglobin

1.15

SHELXL-97

0.1225

 

1

3

3

-0.149

1A7S

Serine Protease Homolog

1.12

SHELXL-96

0.159

221

1

13

4

-0.983

1AB1

Crambin

0.89

PROLSQ

0.147

46

1

2

2

0.431

1AGY

Serine Esterase

1.15

X-PLOR 3.1

0.175

200

1

9

11

0.225

1AHO

Neurotoxin

0.96

PROFFT

0.158

64

1

4

0

-0.523

1AMM

Gamma B-Crystallin

1.2

RESTRAIN

0.185

174

1

10

4

-0.123

1ARB

Achromobacter Protease I

1.2

PROLSQ

0.149

268

1

4

1

-0.291

1ATG

Periplasmic Molybdate-Binding Protein

1.2

REFMAC

0.1644

231

1

5

1

-0.435

1B0Y

Electron Transport

0.93

SHELXL-97

0.155

85

1

6

2

-0.421

1B6G

Haloalkane Dehalogenase

1.15

SHELXL-97

0.1051

310

1

18

18

-0.058

1B9O

Alpha-Lactalbumin

1.15

SHELXL-93

0.122

123

1

5

6

0.029

1BKR

Actin-Binding

1.1

SHELXL-97

0.141

109

1

1

2

-0.092

1BPI

Proteinase Inhibitor

1.1

SHELXL-92

0.146

58

1

10

7

-0.253

1BQ8

Rubredoxin

1.1

SHELXL-93

0.119

54

1

4

2

-0.02

1BQ9

Rubredoxin

1.2

SHELXL-93

0.137

54

1

3

1

-0.204

1BRF

Rubredoxin

0.95

SHELXL-93

0.128

53

1

4

4

-0.006

1BS9

Serine Hydrolase

1.1

SHELXL-97

0.1226

207

1

5

11

0.132

1BX7

Hirustasin

1.2

SHELXL-97

0.1794

55

1

2

1

0.146

1BXO

Penicillopepsin

0.95

SHELXL-97

0.099

323

1

22

11

0.493

1BYI

Dethiobiotin Synthase

0.97

SHELXL-97

0.1158

224

1

12

7

-0.028

1BZ6

Aquomet-Myoglobin

1.2

SHELXL-96

0.091

153

1

2

6

0.268

1BZP

Myoglobin

1.15

SHELXL-96

0.114

153

1

0

4

0.235

1BZR

Myoglobin

1.15

SHELXL-96

0.124

153

1

3

6

0.417

1C0P

Oxidoreductase

1.2

SHELXL-97

0.116

363

1

21

16

0.248

1C5E

Bacteriophage Lambda Head Protein D

1.1

SHELXL-97

0.099

95

1

7

2

-0.427

1C75

Cytochrome C-553

0.97

SHELXL-97

0.116

71

1

6

4

0.071

1C7K

Zinc Protease

1

SHELXL-97

0.148

132

1

5

7

0.255

1C9O

Cold Shock Protein Bc-Csp

1.17

SHELXL-97

0.124

66

1

2

0

-0.514

1CBN

Crambin

0.83

PROLSQ

0.106

46

1

2

2

0.254

1CC7

Atx1 Metallochaperone

1.2

SHELXL-97

0.145

73

1

7

1

-0.6

1CC8

Atx1 Metallochaperone

1.02

SHELXL-97

0.146

73

1

8

2

-0.174

1CEX

Cutinase

1

SHELXL-93

0.119

214

1

9

4

-0.137

1CKU

Electron Transfer

1.2

SHELXL-97

0.132

85

2

5

1

-0.249

85

8

1

-0.453

1CNR

Crambin

1.05

PROLSQ

0.105

46

1

1

2

0.36

1CSE

Serine Proteinase-Inhibito

1.2

EREF

0.178

274

2

15

23

0.218

71

7

4

-0.808

1CTJ

Cytochrome C6

1.1

SHELXL-96

0.1377

89

1

2

4

-0.047

1CXQ

Asv Integrase

1.02

SHELXL-96

0.129

162

1

6

1

-0.28

1CZ9

Asv Integrase

1.2

SHELXL-97

0.146

162

1

9

2

-0.358

1CZB

Asv Integrase

1.06

SHELXL-96

0.143

162

1

6

2

-0.145

1CZP

Ferredoxin

1.17

SHELXL-97

0.14

98

2

8

0

-0.604

98

7

3

-0.395

1D2U

Nitrophorin 4

1.15

SHELXL-97

0.13

184

1

2

1

-0.547

1D4T

Xlp Protein Sap

1.1

SHELXL-97

0.13

104

1

5

8

0.037

1D5T

Hydrolase Inhibitor

1.04

SHELXL-97

0.172

433

1

25

12

-0.261

1DJT

Scorpion Alpha-Like Toxin

1.2

SHELXL-97

0.109

64

1

3

1

0.128

1DS1

Clavaminate Synthase

1.08

SHELXL-97

0.166

324

1

24

12

-0.21

1DY5

Ribonuclease A

0.87

SHELXL-97

0.1009

124

2

12

9

0.11

124

11

7

-0.095

1E0W

Xylanase A

1.2

REFMAC

0.098

313

1

14

8

-0.027

1E4M

Myrosinase

1.2

REFMAC

0.124

501

1

30

17

-0.142

1E9G

Inorganic Pyrophosphatase

1.15

SHELXL-97

0.1101

286

2

20

16

0.162

286

24

15

0.125

1EB6

Deuterolysin

1

REFMAC_5.0.36

0.104

177

1

8

6

0.053

1EJG

Crambin

0.54

MOLLY

0.09

46

1

2

3

0.389

1EUW

Dutpase

1.05

SHELXL-97

0.141

152

1

11

1

-0.084

1EXR

Calmodulin

1

SHELXL-97

0.134

148

1

1

4

-0.007

1F86

Transthyretin

1.1

SHELXL-97

0.147

115

2

11

2

-0.366

115

9

3

-0.48

1F94

Bucandin

0.97

SHELXL-97

0.123

63

1

5

1

-0.655

1F98

Photoactive Yellow Protein

1.15

SHELXL-97

0.136

125

1

8

9

-0.103

1F9I

Photoactive Yellow Protein

1.1

SHELXL-97

0.144

125

1

9

7

-0.562

1FN8

Trypsin

0.81

SHELXL-97

0.108

224

1

19

15

-0.298

1FSG

Transferase

1.05

SHELXL-97

0.122

233

2

16

10

-0.075

233

15

11

-0.173

1FXM

Xylanase

1.14

SHELXL-97

0.113

302

1

16

14

-0.244

1FY2

Aspartyl Dipeptidase

1.2

CNS

0.218

229

1

0

1

0.088

1FY4

Trypsin

0.81

SHELXL-97

0.108

224

1

18

13

-0.35

1FY5

Oxysporum Trypsin

0.81

SHELXL-97

0.124

224

1

18

15

-0.249

1FYE

Aspartyl Dipeptidase

1.2

SHELXL-97

0.159

229

1

11

8

0.026

1G2B

Spectrin Alpha Chain

1.12

SHELXL-97

0.148

62

1

5

2

-0.134

1G2Z

Hnf-1alpha

1.15

CNS

0.216

32

1

1

0

0.325

1G2y

Hepatocyte Nuclear Factor 1-Alpha

1

CNS

0.195

32

1

1

0

1.049

1G6X

Bovine Pancreatic Trypsin Inhibitor

0.86

SHELXL-97

0.107

58

1

4

6

-0.34

1G7A

Human Insulin

1.2

CNS 1.0

0.169

21

8

0

0

0.263

30

0

0

0.345

21

0

0

-0.57

30

0

0

-0.738

21

0

0

-0.609

30

0

0

0.09

21

0

0

0.648

30

0

0

0.437

1G8T

Sm Endonuclease

1.1

REFMAC 4.0.2

0.129

245

2

25

12

-0.246

245

25

9

-0.333

1GA6

Serine-Carboxyl Proteinase

1

SHELXL-97

0.099

372

1

20

15

0.119

1GCI

Subtilisin

0.78

SHELXL

0.0993

269

1

9

13

0.34

1GDN

Fusarium Oxysporum Trypsin

0.81

SHELXL-97

0.108

 

1

19

12

-0.466

1GDQ

Fusarium Oxysporum Trypsin

0.93

SHELXL-97

0.099

224

1

16

11

-0.979

1GDU

Fusarium Oxysporum Trypsin

1.07

SHELXL-97

0.104

224

1

16

3

-0.916

1GKM

Histidine Ammonia-Lyase

1

SHELX

0.119

509

1

28

20

-0.003

1GMX

Glpe Sulfurtransferase

1.1

REFMAC

0.12799

108

1

2

1

-0.319

1GOK

Thermostable Xylanase I

1.14

CNS

0.18

303

1

0

0

-0.906

1GQV

Eosinophil-Derived Neurotoxin

0.98

SHELXL-97

0.116

135

1

9

7

-0.107

1GWE

Lysodeikticus Catalase

0.88

REFMAC

0.08899

503

1

35

18

-0.225

1GYO

Di-Tetraheme Cytochrome C3

1.2

SHELXL-97

0.1303

109

1

9

3

-0.261

1H4G

Family 11 Xylanases

1.1

REFMAC

0.158

207

2

18

5

-0.325

207

21

5

-0.326

1H4X

Spoiiaa

1.16

REFMAC_5.0.36

0.133

117

2

7

0

-0.024

117

6

1

-0.074

1H97

Trematode Hemoglobin

1.17

SHELXL-97

0.173

147

2

1

1

0.214

147

1

1

0.224

1HBN

Methyl-Coenzyme M Reductase

1.16

REFMAC

0.124

549

6

37

30

0.124

442

17

28

0.378

248

23

15

0.026

549

34

31

0.04

442

13

26

0.342

248

22

14

0.181

1HDO

Biliverdin-Ix Beta Reductase

1.15

SHELXL-97/2

0.124

206

1

14

12

0.261

1HE2

Biliverdin-Ix Beta Reductase

1.2

SHELXL-97/2

0.122

206

1

12

6

0.226

1HET

Alcohol Dehydrogenase

1.15

REFMAC

0.118

374

2

20

12

0.22

374

13

9

0.156

1HEU

Alcohol Dehydrogenase

1.15

REFMAC

0.118

374

2

18

8

0.278

374

14

8

0.286

1HF5

Endoglucanase B

1.1

REFMAC 5.0

0.11125

303

 

17

17

0.456

1HF6

Endoglucanase B

1.15

REFMAC 5.0

0.114

303

 

18

17

0.414

1HF7

Endoglucanase B

1.1

REFMAC 5.0

0.1172

303

 

12

18

0.419

1HG7

Type Iii Antifreeze Protein

1.15

SHELXL

0.12

66

 

5

2

-0.081

1HJ8

Trypsin I

1

SHELXL-97

0.118

222

 

14

12

-0.199

1HJ9

Beta-Trypsin

0.95

SHELXL-97

0.1171

223

1

19

6

-0.321

1HVB

Carboxypeptidase

1.17

SHELXL-97

0.112

349

1

25

13

-0.129

1I27

Transcription Factor Iif

1.02

SHELXL-97

0.126

73

1

3

1

0.193

1I2T

Hyd Protein

1.04

SHELXL-97

0.143

61

1

0

1

0.693

1I3H

Concanavalin A

1.2

REFMAC

0.167

237

1

21

9

0.02

1I40

Inorganic Pyrophosphatase

1.1

SHELXL-97

0.117

175

1

10

8

-0.092

1I4U

Crustacyanin

1.15

SHELXL-97

0.15

181

2

14

7

-0.11

181

14

7

0.019

1I6T

Inorganic Pyrophosphatase

1.2

SHELX-97

0.129

175

1

14

7

0.015

1I76

Neutrophil Collagenase

1.2

SHELXL-96

0.129

163

1

14

7

-0.286

1I8O

Cytochrome C2

1.15

SHELX-97

0.134

114

1

9

3

-0.327

1IC6

Proteinase K

0.98

REFMAC

0.114

279

1

11

7

0.316

1IEE

Lysozyme C

0.94

SHELXL-97

0.123

129

1

7

4

-0.281

1IFC

Intestinal Fatty Acid Binding Protein

1.19

X-PLOR

0.169

132

1

0

0

-0.364

1IGD

Protein G

1.1

PROLSQ

0.193

61

1

0

0

-0.33

1IJV

Beta-Defensin 1

1.2

SHELXL-97

0.161

36

1

3

0

-0.778

1IQZ

Ferredoxin

0.92

SHELXL-97

0.097

81

1

4

4

-0.086

1IR0

Rubredoxin

1.1

SHELXL-93

0.0903

54

1

4

2

0.176

1IRN

Rubredoxin

1.2

SHELXL-93

0.1068

54

1

3

1

0.069

1IRO

Ferredoxin

1

SHELXL-97

0.096

81

1

2

4

0.272

1ITX

Glycosyl Hydrolase

1.1

REFMAC 5.0

0.178

419

1

15

8

-0.138

1IUA

Iron-Sulfur Protein

0.8

SHELXL-97

0.092

83

1

7

1

-0.469

1IXG

Phosphate-Binding Protein

1.05

SHELXL 96

0.109

321

1

17

12

-0.063

1IXH

Phosphate-Binding Protein

0.98

SHELXL 96

0.114

321

1

22

11

-0.064

1J98

Ai-2 Synthesis Protein

1.2

REFMAC

0.126

157

1

7

5

-0.225

1JBC

Concanavalin A

1.2

SHELXL 96

0.142

237

1

35

13

0.14

1JBE

Chemotaxis Protein Chey

1.08

SHELXL-97

0.121

128

1

4

3

0.552

1JCJ

Deoxyribose-Phosphate Aldolase

1.1

SHELXL-97

0.142

260

2

13

13

0.211

260

0.099

1JCL

Deoxyribose-Phosphate Aldolase

1.05

SHELXL-97

0.143

260

2

13

13

0.212

260

10

13

0.211

1JET

Oligo-Peptide Binding Protein

1.2

PROLSQ

0.229

517

1

1

0

-0.074

1JF8

Arsenate Reductase

1.12

CNS

0.208

131

1

0

0

0.264

1JFB

Nitric-Oxide Reductase Cytochrome P450

1

SHELXL-97

0.102

404

1

18

19

-0.179

1JFC

Nitric-Oxide Reductase Cytochrome P450

1.05

SHELXL-97

0.117

404

1

18

19

-0.194

1JG1

Protein-L-Isoaspartate O-Methyltransferase

1.2

SHELXL-97

0.147

235

1

14

7

-0.638

1JK3

Macrophage Metalloelastase

1.09

REFMAC

0.167

158

1

4

3

-0.012

1JSE

Lysozyme

1.12

SHELXL-93

0.103

129

1

6

4

-0.143

1JSF

Lysozyme

1.15

SHELXL-93

0.112

130

1

3

6

-0.238

1JXT

Crambin

0.89

PROLSQ

0.145

46

1

1

2

0.52

1JXU

Crambin

0.99

PROLSQ

0.09

46

1

1

3

0.246

1JXW

Crambin

0.89

PROLSQ

0.137

46

1

1

2

0.397

1JXX

Crambin

0.89

PROLSQ

0.136

46

1

0

2

0.511

1JXY

Crambin

0.89

PROLSQ

0.145

46

1

1

2

0.565

1K2A

Ribonuclease 2

1

SHELXL-97

0.132

136

1

8

10

0.305

1K4I

Phosphate Synthase

0.98

TNT 5E

0.178

233

1

3

1

-0.28

1K4O

Phosphate Synthase

1.1

TNT 5E

0.177

233

1

3

1

-0.284

1K4P

Phosphate Synthase

1

TNT 5E

0.178

233

1

4

0

-0.285

1K6U

Pancreatic Trypsin Inhibitor

1

SHELXL-97

0.128

58

1

4

5

0.219

1K7C

Rhamnogalacturonan Acetylesterase

1.12

SHELXL-97

0.104

233

1

8

10

0.113

1K8U

Calcyclin

1.15

REFMAC

0.186

90

1

1

1

0.597

1KCD

Endopolygalacturonase

1.15

SHELXL-97

0.135

335

1

 

 

-0.294

1KDV

Serine-Carboxyl Proteinase

1.1

SHELXL-97

0.13

370

1

24

15

0.103

1KF2

Pancreatic Ribonuclease

1.1

SHELXL-96

0.103

124

1

9

5

-0.247

1KF3

Pancreatic Ribonuclease

1.05

SHELXL-96

0.102

124

1

11

5

-0.161

1KF4

Pancreatic Ribonuclease

1.1

SHELXL-96

0.104

124

1

9

5

-0.178

1KF5

Pancreatic Ribonuclease

1.15

SHELXL-96

0.106

124

1

7

5

-0.114

1KF7

Pancreatic Ribonuclease

1.15

SHELXL-96

0.106

124

1

6

5

0.126

1KF8

Pancreatic Ribonuclease

1.15

SHELXL-96

0.106

124

1

7

4

0.057

1KNL

Xylanase A

1.2

REFMAC

0.139

130

1

9

8

-0.05

1KNM

Xylanase A

1.2

REFMAC

0.123

130

1

12

10

0.072

1KOI

Nitrophorin 4

1.08

SHELXL-97

0.115

184

1

25

7

-0.19

1KOU

Photoactive Yellow Protein

1.16

SHELXL-97

0.162

125

1

5

10

0.919

1KTH

Collagen Alpha 3

0.95

SHELXL-97

0.136

58

1

4

4

0.195

1KWF

Endoglucanase A

0.94

SHELXL-97

0.094

363

1

16

19

0.227

1KZK

Retropepsin

1.09

SHELXL-97

0.151

99

2

10

3

0.232

99

8

2

-0.013

1L7U

Beta-Lactamase Tem

0.85

SHELXL-97

0.091

263

1

22

8

-0.042

1LF7

Complement Protein C8gamma

1.2

CNS 1.1

0.223

182

1

1

0

 

1LJN

Lysozyme C

1.19

SHELXL-97

0.104

129

1

7

5

-0.233

1LKK

P56 Tyrosine Kinase

1

SHELXL-93

0.133

105

1

10

4

-0.055

1LKS

Lysozyme

1.1

SHELXL-93

0.0989

129

1

7

2

-0.819

1MFM

Copper,Zinc Superoxide Dismutase

1.02

SHELXL 96

0.118

153

1

15

7

-0.049

1MRO

Methyl-Coenzyme M Reductase

1.16

CNS 0.3

0.197

548

6

31

23

0.046

442

10

17

0.377

247

19

14

0.159

548

29

25

-0.138

442

12

19

0.439

247

17

14

0.005

1MUN

Adenine Glycosylase

1.2

SHELXL-97

0.124

225

1

3

11

0.532

1NKD

Cole1 Repressor Of Primer

1.07

SHELXL-93

0.104

65

1

1

0

0.225

1NLS

Concanavalin A

0.94

SHELXL 97

0.127

237

1

38

13

0.065

1QIO

Lysozyme

1.2

SHELXL-97

0.142

129

1

6

6

-0.087

1QLW

Carboxylic Esterase

1.1

REFMAC

0.143

328

2

10

7

-0.416

328

12

10

-0.439

1QQ4

Alpha-Lytic Protease

1.2

X-PLOR 3.851

0.174

198

1

 

 

-0.619

1QRW

Alpha-Lytic Protease

1.2

X-PLOR 3.851

0.177

198

1

 

 

-0.607

1QTN

Caspase-8

1.2

SHELXL-97

0.166

164

2

9

2

-0.263

95

7

4

-0.142

1QTW

Endonuclease Iv

1.02

SHELXL-97

0.124

285

1

22

10

-0.246

1QU9

Yjgf Protein

1.2

PROFFT

0.164

128

3 *

4

0

-1.325

128

 

128

 

1RB9

Rubredoxin

0.92

SHELXL-97

0.0731

53

1

3

2

-0.453

1RGE

Ribonuclease

1.15

SHELXL-93

0.109

96

1

8

1

-0.724

1RGF

Ribonuclease

1.2

PROLSQ

0.167

96

2

3

0

-0.83

96

3

0

-0.392

1RGG

Guanyloribonuclease

1.2

SHELXL-96

0.106

96

2

8

0

-0.794

96

7

1

-0.516

1RGH

Guanyloribonuclease

1.2

SHELXL-93

0.173

96

2

6

0

-0.906

96

7

2

-0.326

1SWU

Streptavidin

1.14

SHELXL-97

0.125

127

4

13

7

-0.15

127

15

1

-0.67

127

15

3

-0.459

127

9

5

-0.009

1VFY

Protein Vps27

1.15

CNS 0.5

0.174

73

1

0

0

0.139

2ERL

Mating Pheromone Er-1

1

SHELXL-93

0.129

40

1

0

0

1.063

2FDN

Ferredoxin

0.94

SHELXL-96

0.0866

55

1

2

3

-1.026

2IGD

Igg-Binding Protein

1.1

SHELXL-96

0.097

61

1

5

1

-0.629

2KNT

Type Vi Collagen

1.2

SHELXL-93

0.1455

58

1

1

3

0.487

2NLR

Endoglucanase

1.2

SHELXL-96

0.111

234

1

24

7

-0.151

2PTH

Peptidyl-tRNA Hydrolase

1.2

X-PLOR 3.1

0.196

193

1

0

0

-0.675

2PVB

Parvalbumin

0.91

SHELXL-97

0.109

107

1

7

2

-0.405

2SN3

Scorpion Neurotoxin

1.2

PROLSQ

0.192

65

1

6

2

-0.169

3LZT

Lysozyme

0.92

SHELXL-96

0.093

129

1

10

8

-0.355

3PYP

Photoactive Yellow Protein

0.85

SHELXL-97

0.1326

125

1

5

5

-0.281

3SIL

Sialidase

1.05

SHELXL-97

0.1163

379

1

53

17

-0.034

4LZT

Lysozyme

0.95

SHELXL-96

0.1144

129

1

7

5

-0.396

4RXN

Rubredoxin

1.2

 

0.128

54

1

5

5

0.555

5PTI

Trypsin Inhibitor

1.0/1.8

PROLSQ

0.2

58

1

0

0

0.252

5RXN

Rubredoxin

1.2

LEASQUR

0.115

54

1

0

2

0.395

7A3H

Endoglucanase

0.95

REFMAC

0.11

303

1

15

15

0.36

8A3H

Endoglucanase

0.97

REFMAC

0.104

303

1

16

18

0.383

8RXN

Rubredoxin

1

PROLSQ

0.147

52

1

0

0

-0.117

* The three chains are of identical conformation and hence they are not considered separately