8RJ2

Crystal structure of carbonic anhydrase II with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide

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	2014-01-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.975522
Spacegroup name	P 1 21 1
Unit cell lengths	42.067, 41.148, 72.028
Unit cell angles	90.00, 104.15, 90.00

Refinement procedure

Resolution	40.790 - 1.120
R-factor	0.15163
Rwork	0.149
R-free	0.17601
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	2.272
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.790	1.180
High resolution limit [Å]	1.120	1.120
Rmerge	0.046	0.145
Rmeas	0.055	0.175
Rpim	0.021	0.069
Total number of observations	557298	49623
Number of reflections	81344	7994
<I/σ(I)>	25.1	10.6
Completeness [%]	89.3
Redundancy	6.9	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	0.1M sodium bicine (pH 9) and 2M sodium malonate (pH 7)