6GOT

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(phenethylthio)benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	42.443, 41.284, 72.171
Unit cell angles	90.00, 104.38, 90.00

Refinement procedure

Resolution	41.110 - 1.560
R-factor	0.2001
Rwork	0.199
R-free	0.22330
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.015
RMSD bond angle	1.710
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]	41.110	41.110	1.670
High resolution limit [Å]	1.560	4.390	1.560
Rmerge	0.173	0.064	0.800
Rmeas	0.196	0.066	0.880
Number of reflections	33578	1583	6131
<I/σ(I)>	5.48	16.84	1.26
Completeness [%]	96.5	96.6	96.1
Redundancy	4.21	4.19	4.27
CC(1/2)	0.990	0.996	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.5 M sodium citrate, Tris 100 mM