6T9Z

Nidocarborane 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	2014-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918410
Spacegroup name	P 1 21 1
Unit cell lengths	41.928, 41.239, 72.662
Unit cell angles	90.00, 104.02, 90.00

Refinement procedure

Resolution	35.600 - 1.120
R-factor	0.1444
Rwork	0.143
R-free	0.15980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t7u
RMSD bond length	0.010
RMSD bond angle	1.581
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]	35.600	35.600	1.190
High resolution limit [Å]	1.120	3.340	1.120
Rmerge	0.035	0.024	0.138
Rmeas	0.045	0.031	0.176
Total number of observations	218966
Number of reflections	85206	2252	13185
<I/σ(I)>	17.98	34.86	6.7
Completeness [%]	91.3	62.1	87.8
Redundancy	2.57	2.26	2.596
CC(1/2)	0.998	0.997	0.965

Crystallization Conditions

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