. Author manuscript; available in PMC: 2008 Sep 9.

Published in final edited form as: J Am Chem Soc. 2007 Apr 4;129(17):5528–5537. doi: 10.1021/ja068359w

Table 4.

Crystallographic Data Collection and Refinement Statistics for CA I-Inhibitor Complexes

Inhibitor Complex	MH 1.25	pCEBS	MH 1.29
Space Group	P2₁2₁2₁	P2₁2₁2₁	P2₁2₁2₁
Unit Cell constants (Å)	a = 62.4(1) b = 72.3(1) c = 122.3(2)	a = 62.422(8) b = 71.82(1) c = 121.96(1)	a = 62.28(1) b = 71.82(1) c = 121.73(1)
Wavelength (Å)	1.1271	1.1271	1.0000
No. measured reflections	560,061	392,855	181,031
No. unique reflections	80,458	65,427	46,613
Max resolution (Å)	1.55	1.65	1.85
R_merge (outer shell)^a	0.097 (0.549)	0.099 (0.451)	0.113 (0.391)
Completeness of data (outer shell) (%)	99.9 (99.8)	97.5 (98.2)	98.6 (96.3)
No. reflections used in refinement	78,912	61,854	41,995
No. reflections in test set	1581	2516	1759
R_work^b	0.2157	0.1996	0.1947
R_free^b	0.2477	0.2222	0.2251
No. nonhydrogen atoms^c	4601	4605	4526
No. solvent molecules^c	519	525	447
r.m.s.d. from ideality
bond lengths (Å)	0.005	0.006	0.006
bond angles (°)	1.3	1.4	1.3
Dihedral angles (°)	24.3	24.2	24.3
Improper dihedral angles (°)	0.77	0.83	0.81
PDB accession codes	2NMX	2NN1	2NN7

R_merge for replicate reflections, R = Σ|I_h − <I_h>|/Σ<I_h>; I_h is intensity measured for reflection h; <I_h> is average intensity for reflection h calculated from replicate data.

Crystallographic R factor, R_work = Σ||F_o| − |F_c||/Σ|F_o| for reflections contained in the working set. Free R factor, R_free = Σ||F_o| − |F_c||/Σ|F_o| for reflections contained in the test set held aside during refinement. |F_o| and |F_c| are the observed and calculated structure factor amplitudes, respectively.

per asymmetric unit