6I3E

Human Carbonic Anhydrase II in complex with 4-Butylbenzenesulfonamide

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	2018-05-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.483, 41.487, 71.915
Unit cell angles	90.00, 104.22, 90.00

Refinement procedure

Resolution	41.182 - 1.070
R-factor	0.1301
Rwork	0.129
R-free	0.14650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	1.014
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]	41.487	1.130
High resolution limit [Å]	1.070	1.070
Number of reflections	101318	15148
<I/σ(I)>	7.88	2.27
Completeness [%]	94.5	87.7
Redundancy	3.83	3.9
CC(1/2)	0.993	0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Trisodium citrate dihydrate 1.40 M, Tris 0.1 M, pH = 7.8, saturated with para-Chloromercuribenzoic acid.