6S9G

Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide

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 PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.337, 41.456, 72.129
Unit cell angles	90.00, 104.45, 90.00

Refinement procedure

Resolution	23.810 - 1.140
R-factor	0.1241
Rwork	0.123
R-free	0.14710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	0.984
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.460	1.210
High resolution limit [Å]	1.140	1.140
Number of reflections	87774	13942
<I/σ(I)>	11.19	2.09
Completeness [%]	98.9	97.5
Redundancy	3.63	3.56
CC(1/2)	0.999	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	Ammonium sulfate 2.7 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid