. 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 3.

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

Inhibitor Complex	pAEBS	MH 1.25	pCEBS	MH 1.29
Space Group	P2₁	P2₁	P2₁	P2₁
Unit Cell constants, (σ) (Å)	a = 42.289(5) b = 41.440(6) c = 72.357(9) β = 104.558(8)°	a = 42.264(2) b = 41.338(4) c = 71.975(5) β = 104.496(4)°	a = 42.280(2) b = 41.361(3) c = 72.135(4) β = 104.500(3)°	a = 42.339(5) b = 41.189(6) c = 72.077(8) β = 104.838(7)°
Wavelength (Å)	1.0000	0.9184	0.9184	1.0000
No. measured reflections	245,255	315,311	409,170	216,120
No. unique reflections	74,655	105,952	120,621	90,979
Max resolution (Å)	1.20	1.03	1.01	1.10
R_merge (outer shell)^a	0.076 (0.270)	0.061 (0.283)	0.064 (0.345)	0.072 (0.348)
Completeness of data (outer shell) (%)	98.8 (95.3)	89.7 (56.9)	95.4 (71.1)	92.7 (87.2)
No. reflections used in refinement	73,136	103,824	118,194	89,164
No. reflections in test set	1502	2111	2407	1802
R_work^b	0.1316	0.1293	0.1214	0.1327
R_free^b	0.1647	0.1636	0.1481	0.1637
No. nonhydrogen atoms^c	2375	2514	2493	2429
No. solvent molecules^c	273	364	340	256
r.m.s.d. from ideality
bond lengths (Å)	0.013	0.014	0.016	0.015
bond angles (°)	2.3	2.4	2.3	2.4
Dihedral angles (°)	26.4	26.2	26.0	26.5
Improper dihedral angles (°)	1.60	1.68	1.72	1.74
PDB accession codes	2NNG	2NNS	2NNO	2NNV

R_merge for replicate reflections, R = Σ|I_h − <I_h>|/Σ<I_h>; I_h is the intensity measured for reflection h; <I_h> is the 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