6R6Y

Crystal structure of human carbonic anhydrase isozyme XII with 4-chloro-2-cyclohexylsulfanyl-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 PILATUS 6M
Wavelength(s)	0.97552
Spacegroup name	P 1 21 1
Unit cell lengths	77.335, 74.192, 91.634
Unit cell angles	90.00, 108.65, 90.00

Refinement procedure

Resolution	73.280 - 1.380
R-factor	0.1641
Rwork	0.162
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1jd0
RMSD bond length	0.013
RMSD bond angle	1.943
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]	74.192	74.192	1.450
High resolution limit [Å]	1.380	4.360	1.380
Rmerge		0.032	0.343
Rmeas	0.059	0.039	0.406
Rpim	0.022	0.015	0.156
Total number of observations	1363773
Number of reflections	198797	6429	29001
<I/σ(I)>	18.1	11.6	2.1
Completeness [%]	98.8	98.5	98.8
Redundancy	6.9	6.8	6.7

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