4KP5

Crystal structure of catalytic domain of human carbonic anhydrase isozyme XII with 2-Chloro-4-[(pyrimidin-2-ylsulfanyl)acetyl]benzenesulfonamide

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	2012-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	77.297, 74.157, 91.395
Unit cell angles	90.00, 108.81, 90.00

Refinement procedure

Resolution	73.130 - 1.450
R-factor	0.181
Rwork	0.177
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.032
RMSD bond angle	2.530
Data reduction software	XDS
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.515	86.510	1.530
High resolution limit [Å]	0.945	4.590	1.450
Rmerge	0.045	0.027	0.253
Rmeas		0.030	0.300
Rpim		0.010	0.120
Total number of observations		41986	157582
Number of reflections	168177
<I/σ(I)>	24.3	57.4	6.6
Completeness [%]	97.5	99.9	95.2
Redundancy	7	7.5	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.1M ammonium citrate pH 7.0, 0.2M ammonium sulfate, 30% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 291K