6YO2

Meta-Carborane 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	2017-09-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	41.971, 41.338, 72.742
Unit cell angles	90.00, 103.75, 90.00

Refinement procedure

Resolution	40.770 - 1.200
R-factor	0.1457
Rwork	0.145
R-free	0.16440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5ogp
RMSD bond length	0.015
RMSD bond angle	1.648
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]	40.770	40.770	1.210
High resolution limit [Å]	1.140	3.420	1.140
Rmerge	0.043	0.026	1.028
Rmeas	0.050	0.031	1.214
Total number of observations	314887
Number of reflections	85548	3300	13353
<I/σ(I)>	13.41	42.98	0.93
Completeness [%]	97.9	97.2	95
Redundancy	3.681	3.633	3.446
CC(1/2)	0.999	0.998	0.667

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