5OGN

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	2016-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	41.568, 76.099, 143.335
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.460 - 1.100
R-factor	0.1754
Rwork	0.175
R-free	0.20200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3po6
RMSD bond length	0.015
RMSD bond angle	1.728
Data scaling software	XSCALE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.460	40.460	1.170
High resolution limit [Å]	1.100	3.290	1.100
Rmerge	0.058	0.041	0.589
Rmeas	0.072	0.051	0.742
Number of reflections	352363	12778	56567
<I/σ(I)>	7.06	23.2	1.14
Completeness [%]	98.5	95.4	97.7
Redundancy	2.586	2.697	2.455
CC(1/2)	0.998	0.996	0.756

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