9QQ3

Crystal structure of human carbonic anhydrase VII in complex with a benzenesufonamide derivative containing the duloxetine moiety

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	66.455, 89.671, 44.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.480 - 1.600
R-factor	0.1889
Rwork	0.187
R-free	0.22388
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	2.013
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.100	0.057	0.722
Rmeas	0.105	0.060	0.757
Rpim	0.030	0.018	0.225
Total number of observations	433280
Number of reflections	35953	1979	1750
<I/σ(I)>	9.3
Completeness [%]	100.0	99.9	100
Redundancy	12.1	11.4	11.4
CC(1/2)	0.995	0.997	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	8% w/v Peg 3350, 0.2 M Ammonium acetate and 0.1 M Tris-HCl pH 8.5