6YZP

Carborane nido-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	41.814, 41.074, 72.240
Unit cell angles	90.00, 103.86, 90.00

Refinement procedure

Resolution	40.600 - 1.350
R-factor	0.1779
Rwork	0.177
R-free	0.19820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6gxe
RMSD bond length	0.013
RMSD bond angle	1.653
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]	40.600	40.600	1.430
High resolution limit [Å]	1.350	4.030	1.350
Rmerge	0.076	0.033	1.134
Rmeas	0.088	0.038	1.319
Total number of observations	193685
Number of reflections	51336	2051	8146
<I/σ(I)>	9.25	37.57	1.07
Completeness [%]	97.5	98.9	96.3
Redundancy	3.773	3.832	3.789
CC(1/2)	0.998	0.998	0.528

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