6YZL

Closo-carborane methyl-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	2018-01-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918410
Spacegroup name	P 1 21 1
Unit cell lengths	41.809, 41.201, 72.254
Unit cell angles	90.00, 103.91, 90.00

Refinement procedure

Resolution	40.580 - 1.200
R-factor	0.1591
Rwork	0.159
R-free	0.17880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.011
RMSD bond angle	1.638
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]	40.580	40.580	1.270
High resolution limit [Å]	1.200	3.590	1.200
Rmerge	0.027	0.019	0.119
Rmeas	0.032	0.022	0.141
Total number of observations	218013
Number of reflections	59147	2770	3674
<I/σ(I)>	27.36	47.39	7.92
Completeness [%]	78.9	94.7	30.6
Redundancy	3.686	3.472	3.389
CC(1/2)	0.999	0.999	0.982

Crystallization Conditions

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