5NE3

L2 class A serine-beta-lactamase complexed with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-08-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	69.492, 84.305, 93.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.623 - 1.350
R-factor	0.1626
Rwork	0.162
R-free	0.17810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ne2
RMSD bond length	0.011
RMSD bond angle	1.349
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.623	1.370
High resolution limit [Å]	1.350	1.350
Rpim	0.053	0.806
Number of reflections	116868
<I/σ(I)>	9.8	1.3
Completeness [%]	96.8	94.2
Redundancy	11.5	9.9
CC(1/2)	0.998	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	Crystal reagent (1.5 uL): 10% w/v PEG 20000, 20% v/v PEG MME 550, 0.02 M DL-Glutamic acid; 0.02 M DL-Alanine; 0.02 M Glycine; 0.02 M DL-Lysine; 0.02 M DL-Serine, 0.1 M bicine/Trizma base pH 8.5 Protein (1 uL): 42 mg/ml, 50 mM Tris pH 7.5, 150 mM NaCl, 5 mM imidazole, 1 mM TCEP