5NXG

Carbonic Anhydrase II Inhibitor RA1

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	41.919, 41.012, 71.144
Unit cell angles	90.00, 104.64, 90.00

Refinement procedure

Resolution	40.560 - 1.200
R-factor	0.141
Rwork	0.141
R-free	0.16810
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.014
RMSD bond angle	1.858
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]	40.560	40.560	1.270
High resolution limit [Å]	1.200	3.580	1.200
Rmerge	0.041	0.020	0.447
Rmeas	0.047	0.023	0.544
Number of reflections	70102	2852	8927
<I/σ(I)>	16.78	58.47	2.16
Completeness [%]	95.4	99.1	75.7
Redundancy	3.852	3.95	2.84
CC(1/2)	0.999	0.999	0.795

Crystallization Conditions

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