30XX

Crystal structure of hCA II in complex with an 1-Aryl-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide inhibitor

This is a non-PDB format compatible entry.

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	2021-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	42.333, 41.383, 71.942
Unit cell angles	90.00, 104.18, 90.00

Refinement procedure

Resolution	41.000 - 1.150
R-factor	0.13285
Rwork	0.132
R-free	0.15897
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.866
Data reduction software	HKL-3000
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	1.170
High resolution limit [Å]	1.150	3.120	1.150
Rmerge	0.086	0.037	0.672
Rmeas	0.094	0.041	0.773
Rpim	0.038	0.016	0.372
Number of reflections	82177	4448	3813
<I/σ(I)>	9.9
Completeness [%]	95.1	99.4	89.4
Redundancy	5.7	6.2	4
CC(1/2)	0.999	0.998	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.3 M sodium citrate and 0.1 M Tris-HCl, pH 8.5