6YOL

Meta-Nidocarborane propyl-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	2017-11-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.032, 41.443, 72.703
Unit cell angles	90.00, 103.86, 90.00

Refinement procedure

Resolution	35.740 - 1.150
R-factor	0.1417
Rwork	0.141
R-free	0.17050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.014
RMSD bond angle	1.640
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]	35.740	35.740	1.210
High resolution limit [Å]	1.140	3.420	1.140
Rmerge	0.058	0.035	1.022
Rmeas	0.068	0.041	1.202
Total number of observations	305485
Number of reflections	82863	3326	11827
<I/σ(I)>	9.74	31.17	1
Completeness [%]	94.4	97.5	83.8
Redundancy	3.687	3.55	3.497
CC(1/2)	0.998	0.997	0.493

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