9TYE

Crystal structure of a phosphocoumarin derivative in complex with human carbonic anhydrase II

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	2025-05-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	42.472, 41.509, 72.008
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	41.200 - 1.650
R-factor	0.15293
Rwork	0.152
R-free	0.17179
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.651
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.111	0.056	0.697
Rmeas	0.121	0.061	0.760
Rpim	0.048	0.024	0.300
Total number of observations	182917
Number of reflections	29354	1553	1439
<I/σ(I)>	8.1
Completeness [%]	100.0	99.9	100
Redundancy	6.2	6.3	6.1
CC(1/2)	0.999	0.997	0.759

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1.3 M sodium citrate, 0.1 M Tris-HCl, pH 8.0