4QSA

Crystal structure of human carbonic anhydrase isozyme II with 2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-19
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 1 21 1
Unit cell lengths	42.121, 40.988, 71.645
Unit cell angles	90.00, 104.06, 90.00

Refinement procedure

Resolution	22.650 - 1.501
R-factor	0.17
Rwork	0.166
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.289
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.166	23.170	1.580
High resolution limit [Å]	1.501	4.740	1.500
Rmerge		0.044	0.119
Rmeas		0.050	0.140
Rpim		0.020	0.060
Total number of observations		12411	27366
Number of reflections	38075
<I/σ(I)>	17.3	32.6	8.5
Completeness [%]	99.2	99.1	94.7
Redundancy	7	9.6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2M sodium malonate pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K