6I1U

Human Carbonic Anhydrase II in complex with 4-Ethoxybenzenesulfonamide

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	2017-05-03
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.284, 41.429, 72.214
Unit cell angles	90.00, 104.50, 90.00

Refinement procedure

Resolution	22.863 - 1.080
R-factor	0.1166
Rwork	0.116
R-free	0.13280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.092
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.429	1.150
High resolution limit [Å]	1.080	1.080
Number of reflections	102490	15912
<I/σ(I)>	14.53	4.09
Completeness [%]	98.6	95.1
Redundancy	3.6	3.57
CC(1/2)	0.999	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Ammoniumsulfate 2.70 M, pH = 7.8, saturated with para-Chloromercuribenzoic acid.