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. 2010 Nov 19;404(1):56–69. doi: 10.1016/j.jmb.2010.08.008

Table 2.

Crystallographic data collection and refinement statistics

Wild type Wild type + pyruvate E192N E192N + pyruvate E192N + pyuvate + THB
Diamond beamline I02 I03 I04 I03 I03
Space group P21 P21 P21 P21 P21
a, b, c (Å), 54.8, 142.2, 84.2 54.7, 142.5, 83.6 54.6, 142.8, 84.5 56.9, 143.0, 83.9 57.0, 143.7, 83.3
β (°) 109.0 109.2 109.0 109.8 109.9
Resolution (Å) 79.56–2.20 (2.26–2.20) 79.1–1.65 (1.74–1.65) 47.60–1.80 (1.90–1.80) 79.06–1.80 (1.95–1.80) 79.31–2.05 (2.16–2.05)
Rmerge 0.102 (0.365) 0.060 (0.317) 0.086 (0.388) 0.070 (0.430) 0.09 (0.438)
Rpim (all I+ and I) 0.063 (0.219) 0.038 (0.215) 0.054 (0.033) 0.043 (0.269) 0.056 (0.273)
I〉/σ〈I 8.5 (3.4) 13.5 (3.2) 8.3 (2.8) 12.0 (2.5) 8.6 (2.6)
Completeness (%) 99.9 (100) 91.2 (60.8) 98. 4 (97.2) 100 (99.9) 98.6 (96.3)
Redundancy 3.7 (3.7) 3.4 (2.9) 3.6 (3.5) 3.6 (3.5) 3.5 (3.4)
Wilson B-factor (Å2) 34.8 31.7 26.8 21.8 24.5
Number of reflections 197,621 (29,177) 449,770 (37,158) 398,910 (55,837) 391,185 (54,278) 277,866 (37,606)
Number of unique reflections 54,006 (7847) 131,694 (12,746) 110,985 (15,919) 107,356 (15,671) 78,597 (11,141)
Resolution (Å) 79.56–2.20 (2.26–2.20) 79.1–1.65 (1.69–1.65) 47.60–1.80 (1.90–1.80) 79.06–1.80 (1.95–1.80) 79.31–2.05 (2.16–2.05)
R-factor 0.211 (0.259) 0.209 (0.261) 0.197 (0.261) 0.188 (0.301) 0.190 (0.281)
Rfree 0.271 (0.356) 0.247 (0.344) 0.253 (0.391) 0.225 (0.344) 0.234 (0.337)
Twinning fraction 0.338 0.334 0.463 None 0.06
Twinning operator − h, − k, h + l − h, − k, h + l − h, − k, h + l None − h, − k, h + l
Number of atoms
 Protein 9166 9166 9178 9292 9246
 Water 169 758 316 654 540
 Ligands 31 (PEG 400, Na+) 4 (Cl) 24 (PEG 400, pyruvatea) 60 (THB)
Average B-factors (Ǻ2)
 Protein 32.9 22.8 28.0 22.8 28.4
 Waters 27.9 26.7 26.7 27.2 31.9
 Ligands 32.4 26.3 45.8 50.1
RMSDs
 Bond lengths (Å) 0.013 0.012 0.011 0.009 0.012
 Bond angles (°) 1.46 1.80 1.33 1.14 1.28
Ramachandran plot, most favored region (%) 94.2b 98.3b 97.6b 98.0b 98.3b
PDB code 2WO5 2WNN 2WNQ 2WNZ 2WPB
a

Two additional molecules of noncovalently bound pyruvate are observed in subunits C and D.

b

In all structures, 100% of residues lie within favored regions of the Ramachandran plot.