6HOO

Crystal Structure of Rationally Designed OXA-48loop18 beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 21 3
Unit cell lengths	126.650, 126.650, 126.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.780 - 2.380
R-factor	0.173
Rwork	0.171
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s2k
RMSD bond length	0.010
RMSD bond angle	1.110
Data reduction software	XDS (VERSION Jan 26, 2018)
Data scaling software	Aimless (0.6.2)
Phasing software	MrBUMP (00.9.00)
Refinement software	BUSTER-TNT (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.780	2.530
High resolution limit [Å]	2.380	2.380
Rmeas	0.146	1.840
Number of reflections	27195	4273
<I/σ(I)>	16.69	1.39
Completeness [%]	99.7	98.3
Redundancy	16.2	11.2
CC(1/2)		0.582

Crystallization Conditions

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