5N1R

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4'-Pyrazol-1-ylmethyl-biphenyl-4-sulfonamide

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	42.332, 41.296, 71.991
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.1673
Rwork	0.166
R-free	0.19530
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.025
RMSD bond angle	2.365
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	1.380
High resolution limit [Å]	1.300	3.890	1.300
Rmerge	0.055	0.020	0.577
Rmeas	0.066	0.024	0.711
Total number of observations	164206
Number of reflections	57147	2105	8904
<I/σ(I)>	13.16	43.58	1.84
Completeness [%]	96.4	90.4	93.4
Redundancy	2.873	3.036	2.648
CC(1/2)	0.999	0.999	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.5 M sodium citrate, Tris 50 mM pH 8.0