9H81

human carbonic anhydrase I in complex with Sonepiprazole

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	2022-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.625, 71.232, 121.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.500 - 2.350
Rwork	0.196
R-free	0.26240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.520
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.500	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.120	0.655
Rmeas	0.132	0.715
Number of reflections	23430	2262
<I/σ(I)>	13.5	3.3
Completeness [%]	100.0	100
Redundancy	10.5	10.6
CC(1/2)	0.998	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28% PEG4000, 0.2 M sodium acetate, 0.1 M Tris pH 9.0