5NE1

L2 class A serine-beta-lactamase in complex with cyclic boronate 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	70.380, 85.690, 113.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.845 - 2.090
R-factor	0.1776
Rwork	0.176
R-free	0.21430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ne2
RMSD bond length	0.010
RMSD bond angle	1.249
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.100	2.140
High resolution limit [Å]	2.090	2.090
Rpim	0.126	0.800
Number of reflections	40861
<I/σ(I)>	8	1.4
Completeness [%]	99.3	99.5
Redundancy	13.1	13.3
CC(1/2)	0.992	0.534

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