5E2S

Crystal structure of human carbonic anhydrase II in complex with the 4-(2-iso-propylphenyl)benzenesulfonamide inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	42.251, 41.296, 71.923
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.1716
Rwork	0.170
R-free	0.19630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.008
RMSD bond angle	1.315
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.000		1.590
High resolution limit [Å]	1.500	4.480	1.500
Rmerge	0.062	0.025	0.485
Rmeas	0.078	0.032	0.616
Total number of observations	93496
Number of reflections	36248	1472	4378
<I/σ(I)>	12.41	34.18	1.81
Completeness [%]	93.5	95.2	70.3
Redundancy	2.6		2.04

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	296	1.5 M sodium citrate, Tris 50 mM