6YZO

Carborane closo-hexyl-sulfonamide in complex with CA IX mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.858, 41.072, 72.349
Unit cell angles	90.00, 103.99, 90.00

Refinement procedure

Resolution	39.540 - 1.500
R-factor	0.1869
Rwork	0.186
R-free	0.21230
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6gxe
RMSD bond length	0.013
RMSD bond angle	1.616
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]	39.540	39.540	1.590
High resolution limit [Å]	1.500	4.480	1.500
Rmerge	0.096	0.040	1.330
Rmeas	0.112	0.047	1.542
Total number of observations	142548
Number of reflections	37101	1477	5918
<I/σ(I)>	7.76	29.73	0.98
Completeness [%]	96.4	96.4	95.9
Redundancy	3.842	3.805	3.863
CC(1/2)	0.998	0.997	0.492

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