6YKH

Metala-Carborane di-ethyl-sulfonamide (cis isomer) 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	2017-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.722, 41.077, 71.391
Unit cell angles	90.00, 103.68, 90.00

Refinement procedure

Resolution	40.540 - 1.100
R-factor	0.15
Rwork	0.149
R-free	0.18460
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.014
RMSD bond angle	1.726
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]	40.540	40.540	1.170
High resolution limit [Å]	1.100	3.290	1.100
Rmerge	0.049	0.022	1.211
Rmeas	0.059	0.026	1.473
Total number of observations	287739
Number of reflections	86448	3616	9601
<I/σ(I)>	10.46	45.32	0.75
Completeness [%]	90.4	97	62.5
Redundancy	3.328	3.322	2.87
CC(1/2)	0.999	0.999	0.337

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