6HR3

Human Carbonic Anhydrase II in complex with 4-Propylbenzenesulfonamide

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	2017-08-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.270, 41.519, 72.293
Unit cell angles	90.00, 104.59, 90.00

Refinement procedure

Resolution	34.981 - 1.020
R-factor	0.1295
Rwork	0.129
R-free	0.14520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.060
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]	41.519	1.080
High resolution limit [Å]	1.020	1.020
Number of reflections	121413	19412
<I/σ(I)>	11.6	1.95
Completeness [%]	98.2	97.5
Redundancy	3.63	3.48
CC(1/2)	0.999	0.784

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.