6I2F

Human Carbonic Anhydrase II in complex with 4-Propoxybenzenesulfonamide

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	2017-05-04
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.223, 41.398, 72.031
Unit cell angles	90.00, 104.39, 90.00

Refinement procedure

Resolution	23.784 - 1.198
R-factor	0.1174
Rwork	0.116
R-free	0.13880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.010
RMSD bond angle	1.159
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]	41.398	1.260
High resolution limit [Å]	1.190	1.190
Number of reflections	72714	11290
<I/σ(I)>	17.71	6.34
Completeness [%]	93.5	90.1
Redundancy	3.84	3.74
CC(1/2)	0.999	0.976

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.