8Q7G

Human Carbonic Anhydrase I in complex with 3,4-dihydro-1H-benzo[c][1,2]oxaborinin-1-ol pH 7.0

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	2021-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	62.360, 71.640, 121.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.890 - 1.430
Rwork	0.193
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.818
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]	43.890	1.460
High resolution limit [Å]	1.430	1.430
Rmerge	0.068	0.946
Rmeas	0.071	1.001
Number of reflections	101912	7478
<I/σ(I)>	16.04	2.31
Completeness [%]	100.0	100
Redundancy	11.2	9.4
CC(1/2)	0.999	0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28-31% PEG4000, 0.2 M Sodium acetate, 0.1 M Tris pH 8.5-9.0