Table I.

Data collection, phasing, and refinement statistics

Values in parentheses are for the outermost resolution shell. Embedded Image calculated for the whole dataset. Figure of meritEmbedded Image, where P(α) is the phase probability distribution and α is the phase. Embedded Image was calculated as for Embedded Image, with 5% of the data omitted from the structural refinement.

CrystalDXMT (Se-Met)DXMTXMT
Space groupC2221C2221P21
Cell dimensions a, b, c (Å)49.9, 106.1, 141.7, 90, 90, 9050.2, 105.6, 140.9, 90, 90, 9057.6, 119.8, 116.4, 90, 102.2, 90
Wavelength (Å)0.97930.93930.9393
Resolution (Å; outer shell)30 − 2.66 (2.8 − 2.66)30 − 2.0 (2.1 − 2.0)30 − 2.2 (2.3 − 2.2)
Completeness (%; final shell)97.2 (81.7)97.2 (90.2)96.7 (93.4)
Rmerge (final shell)12.1 (39.9)5.3 (50.2)7.8 (44.3)
<I/σ(I)> (final shell)17.9 (3.6)15.6 (3.2)13.1 (3.0)
Unique reflections20,30425,05975,624
Total reflections226,661120,487350,898
FOM (centric/acentric)0.11/0.41
Rcryst (final shell)0.2210.23
Rfree0.2760.284
rmsd, bonds/angles0.012 Å/1.6°0.015 Å/1.7°