6G6T

Crystal structure of human carbonic anhydrase isozyme II with N-butyl-2,4-dichloro-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	2013-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.975522
Spacegroup name	P 1 21 1
Unit cell lengths	42.057, 41.196, 72.094
Unit cell angles	90.00, 104.19, 90.00

Refinement procedure

Resolution	39.710 - 1.120
R-factor	0.1467
Rwork	0.143
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.030
RMSD bond angle	2.837
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]	41.196	41.196	1.180
High resolution limit [Å]	1.120	3.550	1.123
Rmerge		0.083	0.064
Rmeas	0.066	0.102	0.089
Rpim	0.025	0.039	0.038
Number of reflections	86201
<I/σ(I)>	28.4	6.6	11
Completeness [%]	94.3	98.6	73.4
Redundancy	6.4	6.6	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer: 0.1M sodium bicine (pH 9), 0.2M ammonium sulfate and 2M sodium malonate (pH 7)