6YZV

Closo-carborane ethyl-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	2014-04-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918410
Spacegroup name	P 1 21 1
Unit cell lengths	42.084, 41.238, 72.130
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	40.790 - 1.650
R-factor	0.1782
Rwork	0.177
R-free	0.20440
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3v7x
RMSD bond length	0.018
RMSD bond angle	1.859
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	FFT
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.790	40.790	1.750
High resolution limit [Å]	1.650	4.910	1.650
Rmerge	0.113	0.036	0.693
Rmeas	0.143	0.047	0.883
Total number of observations	72155
Number of reflections	28326	1050	4455
<I/σ(I)>	8.53	21.84	1.6
Completeness [%]	97.0	90.1	95.4
Redundancy	2.547	2.397	2.567
CC(1/2)	0.993	0.997	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	50 mM Tris 1.6 M Natrium Citrate