8QUN

human carbonic anhydrase I in complex with 2-((5-cyano-4-hydroxy-6-(p-tolyl)pyrimidin-2-yl)thio)-N-(4-sulfamoylphenyl)acetamide

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	2023-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9718
Spacegroup name	P 21 21 21
Unit cell lengths	62.780, 71.390, 121.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.613 - 1.606
Rwork	0.184
R-free	0.21470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.679
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.613	1.650
High resolution limit [Å]	1.606	1.610
Rmerge	0.084	1.302
Rmeas	0.088	1.360
Number of reflections	71662	5216
<I/σ(I)>	18.37	2.2
Completeness [%]	100.0	100
Redundancy	11.66	12.03
CC(1/2)	0.999	0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	296	28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 9.0