8Q3U

Crystal structure of a fentanyl derivative in complex with human CA VII

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	2022-02-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	66.965, 89.422, 44.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.700 - 1.100
R-factor	0.1496
Rwork	0.150
R-free	0.15322
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.019
RMSD bond angle	1.771
Data reduction software	HKL-2000
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]	44.700	44.700	1.120
High resolution limit [Å]	1.100	2.990	1.100
Number of reflections	107799	5777	5153
<I/σ(I)>	11.5
Completeness [%]	99.7	100	96.4
Redundancy	10.8	11.9	5.9
CC(1/2)	0.995	0.993	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	19% (w/v) PEG 3350, 0.2 M ammonium acetate, 0.1 M TRIS-HCl