6G5L

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

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	2014-01-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.975522
Spacegroup name	P 1 21 1
Unit cell lengths	77.127, 74.235, 91.527
Unit cell angles	90.00, 108.64, 90.00

Refinement procedure

Resolution	73.080 - 1.210
R-factor	0.1396
Rwork	0.136
R-free	0.17340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.029
RMSD bond angle	2.514
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]	73.083	73.083	1.280
High resolution limit [Å]	1.210	3.830	1.210
Rmerge		0.040	0.421
Rmeas	0.053	0.049	0.500
Rpim	0.020	0.019	0.191
Total number of observations	1978101	64335	266665
Number of reflections	284311
<I/σ(I)>	20.2	52.6	4.6
Completeness [%]	95.9	98	92.9
Redundancy	7	6.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	291	Crystallization buffer: 0.1M ammonium citrate (pH 7.2), 0.2 M ammonium sulfate and 30% PEG4000