6R6F

Crystal structure of human carbonic anhydrase isozyme II with 4-chloro-2-cyclohexylsulfanyl-N-(2-hydroxyethyl)-5-sulfamoyl-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.01000
Spacegroup name	P 1 21 1
Unit cell lengths	42.308, 41.749, 72.323
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	32.160 - 1.200
R-factor	0.149
Rwork	0.146
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.019
RMSD bond angle	2.049
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.017	41.017	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge		0.090	0.434
Rmeas	0.133	0.101	0.511
Rpim	0.053	0.040	0.204
Total number of observations	427545
Number of reflections	71118	2321	10016
<I/σ(I)>	6.7	5.6	1.5
Completeness [%]	93.2	92.4	90.2
Redundancy	6	6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M sodium bicine (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7)