6YZR

Carborane nido-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	2016-11-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.216, 41.374, 71.909
Unit cell angles	90.00, 104.33, 90.00

Refinement procedure

Resolution	40.900 - 1.200
R-factor	0.1331
Rwork	0.133
R-free	0.16200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4mdg
RMSD bond length	0.016
RMSD bond angle	1.820
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]	40.900	40.900	1.270
High resolution limit [Å]	1.200	3.590	1.200
Rmerge	0.047	0.023	0.521
Rmeas	0.054	0.026	0.588
Total number of observations	345758
Number of reflections	74406	2873	11929
<I/σ(I)>	15.24	53.87	2.48
Completeness [%]	98.5	97.4	98.3
Redundancy	4.647	4.583	4.594
CC(1/2)	0.999	0.999	0.814

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