6XXT

The crystal structure of hCA II in complex with a 4-(4-aroylpiperazine-1-carbonyl)benzenesulfonamide derivative.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.333, 41.455, 72.131
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	35.680 - 1.050
R-factor	0.1349
Rwork	0.135
R-free	0.14550
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ca2
RMSD bond length	0.008
RMSD bond angle	1.522
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.070
High resolution limit [Å]	1.050	2.850	1.050
Rmerge	0.072	0.054	0.277
Rmeas	0.078	0.059	0.323
Rpim	0.031	0.023	0.159
Total number of observations	652807
Number of reflections	112517	5841	4902
<I/σ(I)>	12.8
Completeness [%]	99.2	99.8	86.9
Redundancy	5.8	6.4	3.9
CC(1/2)		0.996	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.2 M sodium citrate 0.1 M Tris-HCl