6YZX

Carborane nido-hexyl-sulfonamide in complex with CA II

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.150, 41.340, 72.350
Unit cell angles	90.00, 104.44, 90.00

Refinement procedure

Resolution	35.600 - 1.100
R-factor	0.1435
Rwork	0.143
R-free	0.16560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4mdg
RMSD bond length	0.012
RMSD bond angle	1.635
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]	35.600	35.600	1.160
High resolution limit [Å]	1.090	3.260	1.090
Rmerge	0.051	0.028	0.931
Rmeas	0.060	0.033	1.084
Total number of observations	358193
Number of reflections	93252	3821	12807
<I/σ(I)>	10.93	45.07	1.18
Completeness [%]	92.4	97.7	79
Redundancy	3.841	3.889	3.731
CC(1/2)	0.999	0.999	0.530

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