6Q35

Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	75.669, 79.444, 87.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.820 - 1.400
R-factor	0.16733
Rwork	0.165
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gnu
RMSD bond length	0.016
RMSD bond angle	2.126
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.820	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.028	0.330
Number of reflections	104301	10332
<I/σ(I)>	11.42	1.88
Completeness [%]	100.0	100
Redundancy	1.9	1.9
CC(1/2)	0.999	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M NaBr; 0.1 M Bis Tris propane pH 8.5; 20% w/v PEG 3350