6YZS

Carborane closo-pentyl-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	2017-01-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.045, 41.301, 72.024
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	40.740 - 1.050
R-factor	0.1387
Rwork	0.138
R-free	0.17160
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4mdg
RMSD bond length	0.016
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]	40.740	40.740	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.050	0.024	0.893
Rmeas	0.056	0.027	1.002
Total number of observations	515231
Number of reflections	106217	4292	16076
<I/σ(I)>	14.4	56.59	1.55
Completeness [%]	94.7	98.8	89
Redundancy	4.851	4.844	4.676
CC(1/2)	0.999	0.999	0.698

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