5NXV

Carbonic Anhydrase II Inhibitor RA8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	42.043, 41.140, 71.962
Unit cell angles	90.00, 104.24, 90.00

Refinement procedure

Resolution	39.700 - 1.100
R-factor	0.1385
Rwork	0.138
R-free	0.15050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.011
RMSD bond angle	1.653
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (refmac_5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.700	39.700	1.160
High resolution limit [Å]	1.100	3.280	1.100
Rmerge	0.068	0.050	0.334
Rmeas	0.078	0.057	0.419
Number of reflections	79582	3769	4777
<I/σ(I)>	9.93	22.8	1.94
Completeness [%]	81.5	99.3	30.4
Redundancy	3.711	3.93	2.393
CC(1/2)	0.997	0.996	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	273	50 mM Tris 1.6 M Natrium Citrate