4Q6E

Crystal structure of human carbonic anhydrase isozyme II with 4-{[3-(3,5-Dimethyl-1H-pyrazol-1-yl)-3-oxopropyl]amino}benzene-1-sulfonamide

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	2014-01-01
Detector	PSI PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	42.237, 41.241, 72.189
Unit cell angles	90.00, 104.30, 90.00

Refinement procedure

Resolution	39.880 - 1.120
R-factor	0.133
Rwork	0.130
R-free	0.15800
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.362
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]	41.241	41.240	1.180
High resolution limit [Å]	1.120	3.550	1.120
Rmerge		0.061	0.193
Total number of observations		19798	46827
Number of reflections	85569
<I/σ(I)>	14.4	8.2	3.6
Completeness [%]	92.8	98.4	66.7
Redundancy	6.5	6.6	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K