9QQ2

Crystal structure of human carbonic anhydrase VII in complex with a benzenesulfonamide 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 PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	66.656, 89.866, 44.409
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.400 - 1.350
R-factor	0.15433
Rwork	0.153
R-free	0.18906
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.011
RMSD bond angle	1.823
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	1.370
High resolution limit [Å]	1.350	3.660	1.350
Rmerge	0.084	0.038	0.639
Rmeas	0.088	0.040	0.671
Rpim	0.025	0.012	0.199
Total number of observations	689844
Number of reflections	57576	3008	2900
<I/σ(I)>	9.8
Completeness [%]	97.1	93.6	100
Redundancy	12	11.5	11.4
CC(1/2)	0.998	0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	18% w/v Peg 3350, 0.2 M Ammonium acetate and 0.1 M Tris-HCl pH 8.5