6I5D

Crystal structure of an OXA-48 beta-lactamase synthetic mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	P 21 21 21
Unit cell lengths	49.571, 92.984, 126.391
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.620 - 1.750
R-factor	0.171
Rwork	0.170
R-free	0.18500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hbr
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS (20160617)
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.900	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.043	0.440
Rmeas	0.056	0.575
Rpim	0.035	0.368
Number of reflections	58856	2944
<I/σ(I)>	15.1	2.1
Completeness [%]	97.6	99.2
Redundancy	3.9	4
CC(1/2)	0.999	0.849

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2M NaNO3; 20% PEG3350 protein stored at 12.5mg/ml in buffer: Sodium Phosphate 0.1M pH=7.0; K2SO4 50mM