5N1S

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(1H-Indol-2-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)	0.979740
Spacegroup name	P 1 21 1
Unit cell lengths	42.308, 41.379, 71.963
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.1565
Rwork	0.155
R-free	0.18050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.028
RMSD bond angle	2.749
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.320
High resolution limit [Å]	1.250	3.730	1.250
Rmerge	0.057	0.027	0.461
Rmeas	0.070	0.033	0.578
Total number of observations	180261
Number of reflections	63363	2539	8141
<I/σ(I)>	11.86	32.48	1.97
Completeness [%]	94.2	96.6	75.3
Redundancy	2.845	2.86	2.322
CC(1/2)	0.998	0.998	0.720

Crystallization Conditions

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