6YZU

Carborane nido-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	42.258, 41.385, 71.838
Unit cell angles	90.00, 104.31, 90.00

Refinement procedure

Resolution	39.860 - 1.000
R-factor	0.1262
Rwork	0.126
R-free	0.14020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4mdg
RMSD bond length	0.012
RMSD bond angle	1.665
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]	39.860	39.860	1.060
High resolution limit [Å]	1.000	2.990	1.000
Rmerge	0.029	0.019	0.449
Rmeas	0.036	0.023	0.595
Total number of observations	301039
Number of reflections	122054	4804	16373
<I/σ(I)>	14.84	48.35	1.56
Completeness [%]	93.9	95.7	78.1
Redundancy	2.466	2.674	1.823
CC(1/2)	0.999	0.999	0.696

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