6YZQ

Carborane closo-butyl-sulfonamide in complex with CA II

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	2016-09-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.114, 41.394, 72.157
Unit cell angles	90.00, 104.43, 90.00

Refinement procedure

Resolution	40.790 - 1.040
R-factor	0.1412
Rwork	0.141
R-free	0.15960
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4mdg
RMSD bond length	0.017
RMSD bond angle	1.800
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]	40.790	40.790	1.110
High resolution limit [Å]	1.040	3.130	1.040
Rmerge	0.067	0.036	0.779
Rmeas	0.077	0.042	0.892
Total number of observations	444323
Number of reflections	106505	4191	15622
<I/σ(I)>	10.64	35.76	1.7
Completeness [%]	93.3	94.8	85
Redundancy	4.172	4.068	4.014
CC(1/2)	0.999	0.998	0.565

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