6Z04

Nido-carborane butyl-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	2016-09-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.035, 41.345, 72.682
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	40.790 - 1.050
R-factor	0.1412
Rwork	0.141
R-free	0.15780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.012
RMSD bond angle	1.629
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.790	40.790	1.110
High resolution limit [Å]	1.050	3.130	1.050
Rmerge	0.069	0.046	0.835
Rmeas	0.082	0.054	1.010
Total number of observations	363069
Number of reflections	111433	4290	17369
<I/σ(I)>	7.9	21.62	1.12
Completeness [%]	97.8	97.1	94.6
Redundancy	3.258	3.225	3.081
CC(1/2)	0.997	0.996	0.467

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	50 mM Tris pH=7.8 1.6 M Natrium Citrate