6YZJ

Closo-carborane ethyl-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	2016-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.680, 40.900, 72.160
Unit cell angles	90.00, 103.85, 90.00

Refinement procedure

Resolution	35.320 - 1.200
R-factor	0.1338
Rwork	0.132
R-free	0.16320
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogn
RMSD bond length	0.012
RMSD bond angle	1.634
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.320	35.320	1.270
High resolution limit [Å]	1.200	3.580	1.200
Rmerge	0.052	0.034	0.368
Rmeas	0.061	0.040	0.473
Total number of observations	219185
Number of reflections	64053	2896	5044
<I/σ(I)>	12.65	27.68	2.01
Completeness [%]	85.8	99.2	42
Redundancy	3.422	3.45	2.446
CC(1/2)	0.998	0.998	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	10 mM Tris, 1.6 M natrium Citrate