6YO7

Ortho-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	2019-04-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.719, 41.033, 71.716
Unit cell angles	90.00, 103.70, 90.00

Refinement procedure

Resolution	35.360 - 1.170
R-factor	0.1604
Rwork	0.160
R-free	0.18480
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.014
RMSD bond angle	1.665
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]	35.360	35.360	1.240
High resolution limit [Å]	1.170	3.500	1.170
Rmerge	0.048	0.020	0.809
Rmeas	0.057	0.023	1.035
Total number of observations	265129
Number of reflections	75212	3054	9328
<I/σ(I)>	12.05	56.47	1.01
Completeness [%]	94.2	98.2	72.7
Redundancy	3.525	3.668	2.464
CC(1/2)	0.999	0.999	0.516

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