5NEA

Crystal structure of human carbonic anhydrase II in complex with the inhibitor 4-(2-methyl-1,3-oxazol-5-yl)benzene-1-sulfonammide

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)	0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	42.380, 41.256, 72.071
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.1668
Rwork	0.166
R-free	0.18630
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4fik
RMSD bond length	0.007
RMSD bond angle	1.296
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	0.064	0.026	0.570
Rmeas	0.078	0.032	0.709
Total number of observations	168046
Number of reflections	58311	2156	9234
<I/σ(I)>	11.6	35.98	1.8
Completeness [%]	98.2	92.8	96.7
Redundancy	2.882	2.991	2.689
CC(1/2)	0.998	0.998	0.625

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	296	1.6 M sodium citrate, Tris 50 mM