5OGP

Metalacarborane inhibitors 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	2014-08-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	41.835, 41.231, 72.395
Unit cell angles	90.00, 103.95, 90.00

Refinement procedure

Resolution	40.600 - 1.100
R-factor	0.1249
Rwork	0.124
R-free	0.14990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.013
RMSD bond angle	1.732
Data scaling software	XSCALE
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.600	40.600	1.170
High resolution limit [Å]	1.100	3.290	1.100
Rmerge	0.035	0.024	0.403
Rmeas	0.041	0.028	0.540
Number of reflections	76291	3754	3862
<I/σ(I)>	17.89	43.58	1.86
Completeness [%]	78.5	99.3	24.7
Redundancy	3.444	3.609	2.192
CC(1/2)	0.999	0.999	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	1.6 M sodium citrate 50 mM Tris-HCl pH 7.8.