5NY6

Carbonic Anhydrase II Inhibitor RA12

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	42.013, 41.107, 72.077
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	40.720 - 1.100
R-factor	0.1394
Rwork	0.139
R-free	0.15440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.013
RMSD bond angle	1.780
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]	40.720	40.720	1.170
High resolution limit [Å]	1.100	3.290	1.100
Rmerge	0.045	0.031	0.266
Rmeas	0.052	0.036	0.338
Number of reflections	73966	3734	3033
<I/σ(I)>	16.41	41.22	2.89
Completeness [%]	76.4	99.2	19.4
Redundancy	4.04	4.062	2.347
CC(1/2)	0.999	0.998	0.875

Crystallization Conditions

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