8QQ9

human carbonic anhydrase I in complex with 1-benzyl-3-(1-hydroxy-3,4-dihydro-1H-benzo[c][1,2]oxaborinin-7-yl)thiourea

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-02
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	62.878, 69.835, 120.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.616 - 2.000
Rwork	0.203
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.583
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]	43.616	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.069	0.488
Rmeas	0.074	0.527
Number of reflections	36671	2674
<I/σ(I)>	20.6	5.3
Completeness [%]	99.9	99.7
Redundancy	13.2	13.6
CC(1/2)	0.999	0.954

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