6SKS

Crystal structure of bovine carbonic anhydrase II in complex with a benzenesulfonamide-based ligand (SH1)

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	2017-09-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.0332
Spacegroup name	P 32 2 1
Unit cell lengths	67.406, 67.406, 123.319
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.300 - 1.750
R-factor	0.1701
Rwork	0.169
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1v9e
RMSD bond length	0.015
RMSD bond angle	1.662
Data reduction software	XDS (20170601)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.081	0.558
Rmeas	0.084	0.574
Rpim	0.019	0.131
Number of reflections	33424	3271
<I/σ(I)>	22.99
Completeness [%]	100.0	99.85
Redundancy	19.7	18.8
CC(1/2)	0.999	0.963

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