4QSJ

Crystal structure of human carbonic anhydrase isozyme XIII 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	2011-11-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.8123
Spacegroup name	P 21 21 21
Unit cell lengths	56.660, 57.780, 160.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.870 - 1.700
R-factor	0.16781
Rwork	0.164
R-free	0.20422
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2nno
RMSD bond length	0.025
RMSD bond angle	2.278
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.112	39.110	1.790
High resolution limit [Å]	1.629	5.380	1.700
Rmerge	0.060	0.028	0.377
Number of reflections	57690
<I/σ(I)>	18.1	23.4	2
Completeness [%]	99.2	93.1	99.3
Redundancy	5.2	5	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	0.1M sodium citrate (pH 5.5), 0.2M sodium acetate (pH 4.5), 28% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K