8Q6L

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

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	2021-11-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9717
Spacegroup name	P 21 21 21
Unit cell lengths	62.350, 71.410, 121.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.720
Rwork	0.190
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.653
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]	50.000	1.760
High resolution limit [Å]	1.720	1.720
Rmerge	0.104	1.172
Rmeas	0.108	1.235
Number of reflections	58501	4171
<I/σ(I)>	19.06	2.31
Completeness [%]	99.6	97.3
Redundancy	12.4	10.1
CC(1/2)	0.999	0.833

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 8.5-9.0