6YZW

Carborane closo-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	42.220, 41.440, 72.260
Unit cell angles	90.00, 104.46, 90.00

Refinement procedure

Resolution	40.880 - 1.030
R-factor	0.1289
Rwork	0.128
R-free	0.15490
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4mdg
RMSD bond length	0.012
RMSD bond angle	1.632
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]	40.880	40.880	1.090
High resolution limit [Å]	1.030	3.080	1.030
Rmerge	0.045	0.030	0.586
Rmeas	0.052	0.035	0.748
Total number of observations	379580
Number of reflections	107589	4528	9486
<I/σ(I)>	12.02	40.97	1.27
Completeness [%]	89.9	97.8	49.3
Redundancy	3.528	3.746	2.333
CC(1/2)	0.999	0.998	0.596

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