5N25

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-Pyridin-3-yl-benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979783
Spacegroup name	P 1 21 1
Unit cell lengths	42.389, 41.188, 71.794
Unit cell angles	90.00, 104.41, 90.00

Refinement procedure

Resolution	30.000 - 1.400
R-factor	0.1735
Rwork	0.172
R-free	0.19910
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.006
RMSD bond angle	1.196
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.490
High resolution limit [Å]	1.400	4.190	1.400
Rmerge	0.078	0.031	0.712
Rmeas	0.095	0.038	0.862
Total number of observations	139982
Number of reflections	45430	1786	7131
<I/σ(I)>	10.76	31.9	1.65
Completeness [%]	95.9	95.7	94.1
Redundancy	3.081	2.964	3.103
CC(1/2)	0.997	0.997	0.577

Crystallization Conditions

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