5N24

Crystal structure of human carbonic anhydrase II in complex with the inhibitor b4'-Cyano-biphenyl-4-sulfonic acid amide

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	42.266, 41.046, 71.087
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	30.000 - 1.500
R-factor	0.1723
Rwork	0.170
R-free	0.20910
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.008
RMSD bond angle	1.299
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC (5.8.0073)
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.590
High resolution limit [Å]	1.500	4.480	1.500
Rmerge	0.054	0.030	0.516
Rmeas	0.068	0.038	0.645
Total number of observations	98515
Number of reflections	36146	1396	5450
<I/σ(I)>	11.74	29.6	2.23
Completeness [%]	95.0	92.4	89
Redundancy	2.725	2.663	2.621
CC(1/2)	0.997	0.997	0.787

Crystallization Conditions

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