5NXM

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	42.151, 41.139, 72.214
Unit cell angles	90.00, 104.36, 90.00

Refinement procedure

Resolution	39.830 - 1.250
R-factor	0.129
Rwork	0.128
R-free	0.15620
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.012
RMSD bond angle	1.644
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]	39.830	39.830	1.320
High resolution limit [Å]	1.250	3.720	1.250
Rmerge	0.048	0.033	0.188
Rmeas	0.057	0.039	0.226
Number of reflections	63449	2559	8997
<I/σ(I)>	14.3	30.21	4.74
Completeness [%]	94.5	97.4	83.3
Redundancy	3.238	3.203	3.099
CC(1/2)	0.998	0.997	0.952

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