6RQI

Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.395, 41.527, 72.256
Unit cell angles	90.00, 104.64, 90.00

Refinement procedure

Resolution	41.018 - 0.950
R-factor	0.1171
Rwork	0.116
R-free	0.12960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.006
RMSD bond angle	0.985
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.527	1.010
High resolution limit [Å]	0.950	0.950
Number of reflections	146227	22470
<I/σ(I)>	10.7
Completeness [%]	95.5	91.1
Redundancy	3.62
CC(1/2)	0.998	0.833

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Ammonium sulfate 2.25 M, TRIS 0.1 M, saturated with para-Chloromercuribenzoic acid