6YOI

Meta-Carborane di-propyl-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	2017-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.771, 41.110, 72.214
Unit cell angles	90.00, 103.85, 90.00

Refinement procedure

Resolution	40.560 - 1.200
R-factor	0.1341
Rwork	0.134
R-free	0.15520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.012
RMSD bond angle	1.568
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.560	40.560	1.270
High resolution limit [Å]	1.200	3.580	1.200
Rmerge	0.047	0.024	0.494
Rmeas	0.054	0.028	0.576
Total number of observations	273135
Number of reflections	72407	2884	11263
<I/σ(I)>	13.68	46.47	2.5
Completeness [%]	96.4	98.4	93.5
Redundancy	3.772	3.626	3.765
CC(1/2)	0.999	0.999	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	1.6 M sodium citrate, 50 mM Tris-H2SO4