TABLE 2.

HOD H251A·QND complex data collection and refinement statistics

Data collection
Beamline	I04 (Diamond Light Source)
Wavelength	0.9763
Resolution range/Highest resolution bin	46.45 to 1.95 Å/(2.00 to 1.95 Å)
Space group	P212121
Cell dimensions	44.73, 166.85, 167.74 Å
Unique reflections	92,811
Overall redundancy	7.73/(7.84)
Completeness	100.0%/(100.0%)
Wilson B	24.47 Å2
Rsymm	8.6%/(6.3%)
〈I/σ(I)〉	14.5/(2.9)
Refinement
Protein Data Bank code	4CFS
Rfactor/Rfree	16.3%/19.8%
Twinning law/fraction	−h,l,k/0.489
No. of non-H atoms	9772
Mean B value	29.94 Å2
Root mean square deviation bond lengths	0.008 Å
MolProbity score	1.44 (97% percentile)