5NXO

Carbonic Anhydrase II Inhibitor RA6

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	42.423, 41.281, 72.094
Unit cell angles	90.00, 104.64, 90.00

Refinement procedure

Resolution	41.050 - 1.200
R-factor	0.1257
Rwork	0.125
R-free	0.15020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.012
RMSD bond angle	1.596
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.050	41.050	1.270
High resolution limit [Å]	1.200	3.580	1.200
Rmerge	0.063	0.026	0.598
Rmeas	0.073	0.030	0.709
Total number of observations	279817
Number of reflections	70295	2949	8015
<I/σ(I)>	13.02	44.85	1.81
Completeness [%]	92.4	99.4	65.4
Redundancy	3.981	3.974	3.258
CC(1/2)	0.999	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	50 mM Tris 1.6 M Natrium Citrate