5NXI

Carbonic Anhydrase II Inhibitor RA2

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	42.291, 41.374, 72.287
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	39.960 - 1.160
R-factor	0.1267
Rwork	0.126
R-free	0.14650
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.011
RMSD bond angle	1.555
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]	39.960	39.960	1.230
High resolution limit [Å]	1.160	3.470	1.160
Rmerge	0.064	0.044	0.464
Rmeas	0.072	0.050	0.538
Number of reflections	67123	3188	4348
<I/σ(I)>	12.77	30.55	2.32
Completeness [%]	80.0	97.6	32.3
Redundancy	4.436	4.248	3.665
CC(1/2)	0.998	0.997	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291.15	50 mM Tris 1.6 M Natrium Citrate