6YO4

Para-Carborane 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	2018-05-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.996, 41.180, 72.440
Unit cell angles	90.00, 103.90, 90.00

Refinement procedure

Resolution	40.770 - 1.700
R-factor	0.1945
Rwork	0.193
R-free	0.22620
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.012
RMSD bond angle	1.548
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]	40.770	40.770	1.530
High resolution limit [Å]	1.450	4.320	1.450
Rmerge	0.143	0.051	0.941
Rmeas	0.168	0.060	1.103
Total number of observations	150547
Number of reflections	41792	1663	6517
<I/σ(I)>	8.41	24.52	1.28
Completeness [%]	96.6	96.7	94.1
Redundancy	3.602	3.505	3.579
CC(1/2)	0.990	0.994	0.569

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