6YKC

Metala-Carborane di-ethyl-sulfonamide (trans 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	41.958, 41.210, 72.138
Unit cell angles	90.00, 103.86, 90.00

Refinement procedure

Resolution	39.570 - 1.200
R-factor	0.1484
Rwork	0.147
R-free	0.17900
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.016
RMSD bond angle	1.722
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]	39.570	39.570	1.270
High resolution limit [Å]	1.200	3.580	1.200
Rmerge	0.064	0.024	1.095
Rmeas	0.077	0.028	1.364
Total number of observations	232409
Number of reflections	71539	2895	9463
<I/σ(I)>	9.83	43.92	0.84
Completeness [%]	95.1	98.5	78.4
Redundancy	3.249	3.271	2.635
CC(1/2)	0.999	0.999	0.413

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