Skip to main content
. 2015 Aug 3;112(37):11547–11552. doi: 10.1073/pnas.1500964112

Table S1.

Data collection, Ni-SAD phasing, and refinement statistics

EvdO1 EvdO1 Ni-SAD EvdO2 EvdO2-AKG AviO1 AviO1 Ni-SAD
Data collection
 PDB ID code 4XBZ 4XAB 4XAC 4XAA
 Space group P21 P21 P212121 P212121 P21212 P21212
 Cell dimensions
a, b, c (Å) 91.6, 109.4, 146.1 92.3, 109.0, 146.2 42.6, 65.8, 84.5 42.5, 65.4, 84.6 72.1, 115.1, 33.9 72.4, 115.4, 33.9
 α, β, γ (°) 90, 108.3, 90 90, 108.3, 90 90, 90, 90 90, 90, 90 90, 90, 90 90, 90, 90
 Wavelength, Å 0.979 1.485 1.078 1.127 1.485 1.485
 APS Beamline 21-ID-F 21-ID-D 21-ID-D 21-ID-D 21-ID-D 21-ID-D
 Resolution, Å 2.3 2.9 1.75 1.87 2.3 2.5
Rsym, % 12.1 (41.8) 8.6 (44.3) 6.8 (29.6) 7.4 (32.4) 7.0 (44.0) 11.1 (92.6)
II 15.2 (2.3) 25.9 (6.2) 18.1 (4.2) 22.3 (5.8) 26.7 (2.6) 34.4 (2.5)
 Completeness, % 99.5 (99.1) 98.1 (97.0) 99.9 (99.6) 97.2 (98.7) 86.7 (61.1) 98.6 (97.3)
 Redundancy 3.8 (3.1) 7.7 (7.8) 3.6 (3.6) 5.7 (5.7) 4.0 (2.8) 8.5 (5.9)
Refinement
 Resolution, Å 2.3 NA 1.75 1.87 2.3 NA
 No. of reflections 120,893 NA 24,667 19,679 11,436
Rwork/Rfree 18.3/23.7 17.5/20.2 16.8/20.8 18.8/22.1
 No. of atoms
 Protein 19105 2006 2014 1700
 Ligand/ion 44 11 16 1
 Water 1333 182 144 62
 B-factors
 Protein 35.1 28.3 34.3 46.9
 Ligand/ion 44.3 28.2 27.8 58.2
 Water 38.5 36.2 41.3 46.5
 Ramachandran
 Favored, % 96.0 98.0 98.0 97.3
 Allowed, % 3.8 2.0 2.0 2.7
 Outliers, % 0.2 0.0 0.0 0.0
 rms deviations
 Bond lengths, Å 0.008 0.006 0.007 0.008
 Bond angles, ° 1.07 1.05 1.11 1.10

All datasets were collected from a single crystal. Values in parentheses are for data in the highest-resolution shell. The EvdO1 Ni-SAD dataset was used only for phasing. A subset of frames from the AviO1 Ni-SAD dataset was used for refinement. NA, not applicable.