6G3Q

Crystal structure of human carbonic anhydrase II in complex with the inhibitor famotidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-13
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.827
Spacegroup name	P 1 21 1
Unit cell lengths	42.316, 41.439, 72.112
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	41.000 - 1.010
R-factor	0.1283
Rwork	0.127
R-free	0.15150
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.009
RMSD bond angle	1.427
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]	41.000	41.000	1.080
High resolution limit [Å]	1.010	2.840	1.010
Rmerge	0.038	0.028	0.601
Rmeas	0.048	0.036	0.765
Total number of observations	282854
Number of reflections	112412	5519	14931
<I/σ(I)>	10.8	33.5	1.35
Completeness [%]	88.6	93.7	65.1
Redundancy	2.516	2.499	2.374
CC(1/2)	0.998	0.997	0.639

Crystallization Conditions

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