6R6J

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-11-28
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91000
Spacegroup name	P 1 21 1
Unit cell lengths	41.949, 41.070, 71.542
Unit cell angles	90.00, 104.14, 90.00

Refinement procedure

Resolution	34.690 - 1.550
R-factor	0.1915
Rwork	0.188
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.010
RMSD bond angle	1.917
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.679	40.679	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge		0.022	0.347
Rmeas	0.070	0.031	0.523
Rpim	0.040	0.017	0.290
Total number of observations	107711
Number of reflections	34169	1158	4854
<I/σ(I)>	9.6	26.3	2.2
Completeness [%]	99.0	99.6	97
Redundancy	3.2	3	3

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)