6T7U

Carborane inhibitor of Carbonic Anhydrase IX

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	2014-10-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	41.732, 41.130, 72.310
Unit cell angles	90.00, 103.81, 90.00

Refinement procedure

Resolution	40.530 - 1.200
R-factor	0.1378
Rwork	0.137
R-free	0.15990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ogp
RMSD bond length	0.013
RMSD bond angle	1.724
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.530	40.530	1.270
High resolution limit [Å]	1.200	3.590	1.200
Rmerge	0.056	0.037	0.315
Rmeas	0.066	0.044	0.415
Total number of observations	247125
Number of reflections	71132	2905	8818
<I/σ(I)>	13.15	30.53	2.83
Completeness [%]	95.1	99.4	73.4
Redundancy	3.474	3.657	2.323
CC(1/2)	0.998	0.997	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	290	50 mM TRIS-HCl 1.6 M Sodium Citrate