Table 2.

Refinement statistics

Data set
No. of reflections	20,754 (2,561)*
rms deviation bond lengths, Å	0.019
rms deviation angles, °	1.951
Rcryst, %	23.5 (22.7)
R-free (5% of reflections)	27.4 (28.8)
Estimated coordinate error, Å (based on R-free)	0.181†
Total number of refined atoms	2,131
Number of water molecules	144

^*Figures in parentheses denote values for the outer resolution bin (9.1% of refinement data). 

^† As implemented in refmac (18).