6SKT

Crystal structure of bovine carbonic anhydrase II in complex with a benzenesulfonamide-based ligand (SH0)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.033
Spacegroup name	P 32 2 1
Unit cell lengths	67.619, 67.619, 123.429
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.400 - 1.900
R-factor	0.1784
Rwork	0.177
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v9e
RMSD bond length	0.012
RMSD bond angle	1.502
Data reduction software	XDS (20170601)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (5.8.0189)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.400	1.960
High resolution limit [Å]	1.900	1.900
Rmerge	0.052	0.253
Rmeas	0.053	0.260
Rpim	0.012	0.058
Number of reflections	26439	2581
<I/σ(I)>	35.99	8.65
Completeness [%]	99.9	99.81
Redundancy	19.6	20.1
CC(1/2)	0.999	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	100mM HEPES pH7.5, 14% PEG3350, 20% Glycerol, 5mM CuCl2