5NXP

Carbonic Anhydrase II Inhibitor RA7

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	41.911, 41.040, 71.519
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	40.610 - 1.250
R-factor	0.1287
Rwork	0.128
R-free	0.16230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.013
RMSD bond angle	1.721
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]	40.610	40.610	1.320
High resolution limit [Å]	1.250	3.730	1.250
Rmerge	0.042	0.029	0.248
Rmeas	0.054	0.037	0.325
Number of reflections	61012	2193	9478
<I/σ(I)>	9.78	26.49	2.21
Completeness [%]	93.0	85.4	90.1
Redundancy	2.064	2.163	1.865
CC(1/2)	0.998	0.997	0.877

Crystallization Conditions

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