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. Author manuscript; available in PMC: 2013 Jul 13.
Published in final edited form as: Mol Cell. 2012 May 31;47(1):50–60. doi: 10.1016/j.molcel.2012.04.028

Table 1.

X-ray Crystallography Data Collection and Refinement Statistics

O6-HOEtG O6-PrG O6-BnG O6-CMG
Data collection
Space group P6122 P6122 P6122 P41212
Cell dimensions
 a, b, c (Å) 59.8, 59.8, 232.7 59.5, 59.5, 236.9 59.9, 59.9, 237.1 85.2, 85.2, 150.7
 αβγ (°) 90, 90, 120 90, 90, 120 90, 90, 120 90, 90, 90
Resolution (Å) 50.0-3.10 (3.21-3.10) 50.0-3.05 (3.16-3.05) 50.0-2.84 (2.94-2.84) 50.0-2.85 (2.95-2.85)
Rsym 6.5 (51.6) 5.0 (34.9) 9.0 (45.9) 6.2 (49.9)
I/σI 49.0 (2.2) 59.5 (2.7) 22.8 (2.1) 31.2 (1.9)
Completeness (%) 97.1 (77.5) 97.6 (82.3) 93.0 (61.1) 95.6 (77.0)
Redundancy 14.0 15.2 10.1 6.7
Refinement
Resolution (Å) 38.7-3.10 34.8-3.05 39.0-2.84 43.3 - 2.85
No. reflections 4488 4797 5915 11727
Rwork/Rfree 22.5/28.3 25.0/29.5 17.3/25.3 22.0/28.2
No. atoms
 Protein 891 898 891 1782
 Ligand/ion 530 530 534 1076
 Water 4 1 0 0
B-factors
 Protein 147.0 139.5 105.9 122.6
 Ligand/ion 137.1 126.2 113.6 126.6
 Water 98.8 88.79 N/A N/A
R.m.s. deviations
 Bond lengths (Å) 0.010 0.010 0.008 0.011
 Bond angles (°) 1.6 1.6 1.3 2.0

One crystal was used for each dataset. Values in parentheses are for highest-resolution shell.