6YZT

Closo-carborane propyl-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	2014-04-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9148
Spacegroup name	P 1 21 1
Unit cell lengths	42.195, 41.496, 72.442
Unit cell angles	90.00, 104.56, 90.00

Refinement procedure

Resolution	40.840 - 1.050
R-factor	0.1764
Rwork	0.176
R-free	0.20830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3v7x
RMSD bond length	0.018
RMSD bond angle	1.884
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]	40.840	40.840	1.110
High resolution limit [Å]	1.050	3.140	1.050
Rmerge	0.082	0.041	1.541
Rmeas	0.086	0.043	1.603
Total number of observations	1385611
Number of reflections	106801	4188	16728
<I/σ(I)>	16.43	64.7	1.43
Completeness [%]	94.5	95.6	91.8
Redundancy	12.974	12.823	13.12
CC(1/2)	0.999	0.999	0.722

Crystallization Conditions

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