6YZN

Closo-carborane butyl-sulfonamide in complex with CA IX mimic

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	2016-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.915, 41.339, 72.474
Unit cell angles	90.00, 103.90, 90.00

Refinement procedure

Resolution	35.640 - 0.950
R-factor	0.1372
Rwork	0.137
R-free	0.14820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.012
RMSD bond angle	1.681
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.640	35.640	1.010
High resolution limit [Å]	0.950	2.840	0.950
Rmerge	0.029	0.019	0.466
Rmeas	0.035	0.023	0.578
Total number of observations	464353
Number of reflections	145883	5728	20734
<I/σ(I)>	16.18	48.81	1.72
Completeness [%]	96.0	97.7	84.9
Redundancy	3.183	3.272	2.656
CC(1/2)	1.000	0.999	0.738

Crystallization Conditions

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