6HUH

CRYSTAL STRUCTURE OF OXA-427 class D BETA-LACTAMASE

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	2017-04-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9801
Spacegroup name	C 1 2 1
Unit cell lengths	143.790, 42.580, 99.710
Unit cell angles	90.00, 114.37, 90.00

Refinement procedure

Resolution	68.100 - 2.780
R-factor	0.208
Rwork	0.205
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gn2
RMSD bond length	0.010
RMSD bond angle	1.170
Data reduction software	XDS (v20160617)
Data scaling software	Aimless (v0.5.31)
Phasing software	MrBUMP (v7.0.027)
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.100	2.880
High resolution limit [Å]	2.776	2.780
Rmerge	0.156	0.672
Number of reflections	13454
<I/σ(I)>	7.2	2.3
Completeness [%]	94.2	99.2
Redundancy	3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.2M ammonium sulfate; 0.2M sodium fluoride
1	VAPOR DIFFUSION, SITTING DROP		293	2.2M ammonium sulfate; 0.2M sodium fluoride