Table 1 Crystallographic statistics.
CrystalNative INative IISodium tungstate
PDB code5VJV5VJW
Unit cell dimensions a = b, c (Å)102.23, 60.75102.60, 61.04102.66, 60.21
Wavelength (Å)1.85321.033181.21416
Resolution (Å)*40–2.20 (2.26–2.20)40–1.95 (2.00–1.95)40–1.80(1.85–1.80)
Rsym0.092 (0.405)0.109 (1.15)0.098 (0.95)
CC1/21.000 (0.975)0.998 (0.537)0.998 (0.641)
II35.3 (8.9)12.1 (1.6)12.3 (1.9)
Completeness (%)93.1 (75.2)99.5 (98.7)99.0 (99.0)
Redundancy30.9 (27.1)5.5 (5.5)5.0 (5.0)
Refinement
Resolution (Å)40–1.9540–1.80
Unique reflections25,38031,880
Rwork§/Rfree0.184/0.2190.176/0.199
Total number of atoms2,5552,561
Protein atoms2,3432,343
Phosphate/tungstate atoms48
Water atoms208210
Average B-factors (protein)26.420.5
Average B-factors (water)34.129.0
Average B-factors (metal ions)23.116.5
Average B-factors (phosphate/tungstate ions)32.235.3
RMSD from ideal geometry
Bond lengths (Å)0.0080.007
Bond angles (°)1.201.20
Ramachandran outliers00
Ramachandran favored (%)96.696.6
Clash score**0.860.43
MolProbity score (percentile)0.98 (100)0.87 (100)

*Values from the outermost resolution shell are given in parentheses.

Rsym = Σi |Ii − <I>| / Σi Ii, where Ii is the ith integrated intensity of a given reflection and <I> is the weighted mean of all measurements of I.

‡Percentage of correlation between intensities from random half–data sets (33).

§Rwork = Σ||Fo| − |Fc|| / Σ|Fo| for 95% of reflection data used in refinement.

Rfree = Σ||Fo| − |Fc|| / Σ|Fo| for 5% of reflection data excluded from refinement.

║Ramachandran plot analysis performed in MolProbity (34).

**Number of serious steric overlaps (>0.4 Å) per 1000 atoms.