6H3Q

Crystal structure of human carbonic anhydrase II in complex with the 4-(5-(chloromethyl)-1,3-selenazol-2-yl)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8731
Spacegroup name	P 1 21 1
Unit cell lengths	42.378, 41.361, 72.047
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	69.830 - 1.310
R-factor	0.1833
Rwork	0.182
R-free	0.20690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.017
RMSD bond angle	1.836
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.830	69.830	1.400
High resolution limit [Å]	1.310	3.680	1.310
Rmerge	0.142	0.062	1.007
Rmeas	0.157	0.069	1.116
Total number of observations	313339
Number of reflections	58339	2736	10448
<I/σ(I)>	5.97	22.06	0.95
Completeness [%]	99.9	99.6	100
Redundancy	5.371	5.46	5.335
CC(1/2)	0.996	0.996	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.5 M sodium citrate, Tris 50 mM