3S9T

Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-5-{[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]acetyl}benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-13
Detector	MARMosaic, 225 mm
Wavelength(s)	0.9748
Spacegroup name	P 1 21 1
Unit cell lengths	42.012, 41.058, 71.839
Unit cell angles	90.00, 104.15, 90.00

Refinement procedure

Resolution	69.670 - 1.300
R-factor	0.148
Rwork	0.143
R-free	0.19200
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.034
RMSD bond angle	2.641
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.673	69.670	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge	0.129	0.106	0.368
Total number of observations		22693	49079
Number of reflections	58642
<I/σ(I)>	14	5.1	1.6
Completeness [%]	100.0	100	100
Redundancy	7	11.6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	2.4M Na-Malonate, pH 7, VAPOR DIFFUSION, temperature 298K