6YZM

Carborane nido-pentyl-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	2017-03-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.666, 41.001, 71.212
Unit cell angles	90.00, 103.65, 90.00

Refinement procedure

Resolution	39.210 - 1.500
R-factor	0.1645
Rwork	0.163
R-free	0.19450
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6gxe
RMSD bond length	0.015
RMSD bond angle	1.725
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]	39.210	39.210	1.590
High resolution limit [Å]	1.500	4.470	1.500
Rmerge	0.049	0.020	0.640
Rmeas	0.059	0.023	0.771
Total number of observations	123174
Number of reflections	37246	1460	5922
<I/σ(I)>	13.4	48.75	1.71
Completeness [%]	98.8	97.6	98.2
Redundancy	3.307	3.179	3.157
CC(1/2)	0.999	0.999	0.735

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