6YZK

Carborane closo-pentyl-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	2017-01-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.843, 41.249, 72.366
Unit cell angles	90.00, 103.96, 90.00

Refinement procedure

Resolution	35.110 - 0.990
R-factor	0.1242
Rwork	0.124
R-free	0.14260
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6gxe
RMSD bond length	0.012
RMSD bond angle	1.657
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]	35.110	35.110	1.050
High resolution limit [Å]	0.990	2.960	0.990
Rmerge	0.032	0.022	0.454
Rmeas	0.038	0.026	0.563
Total number of observations	411670
Number of reflections	116159	5086	10502
<I/σ(I)>	17.22	48.06	1.58
Completeness [%]	87.0	98.7	48.7
Redundancy	3.544	3.718	2.471
CC(1/2)	0.999	0.999	0.747

Crystallization Conditions

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