4RUX

Crystal structure of human Carbonic Anhydrase II in complex with 4-(allyloxy)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-06
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9177
Spacegroup name	P 1 21 1
Unit cell lengths	42.367, 41.176, 71.772
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	19.903 - 1.140
R-factor	0.1523
Rwork	0.152
R-free	0.16230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.182
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.180
High resolution limit [Å]	1.140	2.450	1.140
Number of reflections	84118
Completeness [%]	96.1	96	92.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6 M sodium citrate, 50 mM Tris-HCl, 3mM 4-(allyloxy)benzenesulfonamide, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K