6G7A

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033200
Spacegroup name	P 1 21 1
Unit cell lengths	77.296, 73.925, 91.217
Unit cell angles	90.00, 108.92, 90.00

Refinement procedure

Resolution	73.120 - 1.420
R-factor	0.1558
Rwork	0.152
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ll9
RMSD bond length	0.025
RMSD bond angle	2.332
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.290	86.290	1.500
High resolution limit [Å]	1.420	4.490	1.420
Rmerge		0.023	0.186
Rmeas	0.046	0.030	0.227
Rpim	0.017	0.012	0.089
Number of reflections	173178		20503
<I/σ(I)>	24.8	15.5	4.1
Completeness [%]	94.9	99.5	77.2
Redundancy	6.8	6.8	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 26% PEG4000