5NY3

Carbonic Anhydrase II Inhibitor RA11

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	2015-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	42.193, 41.355, 72.098
Unit cell angles	90.00, 104.40, 90.00

Refinement procedure

Resolution	34.920 - 1.400
R-factor	0.1567
Rwork	0.156
R-free	0.17170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.012
RMSD bond angle	1.629
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]	34.920	34.920	1.480
High resolution limit [Å]	1.400	4.170	1.400
Rmerge	0.067	0.045	0.401
Rmeas	0.083	0.055	0.550
Number of reflections	43332	1726	4983
<I/σ(I)>	7.98	20.31	1.46
Completeness [%]	90.8	91.4	65
Redundancy	2.439	2.588	1.611
CC(1/2)	0.996	0.995	0.656

Crystallization Conditions

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