5NE2

L2 class A serine-beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-01-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	69.678, 84.720, 93.712
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.916 - 1.190
R-factor	0.1528
Rwork	0.152
R-free	0.16400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o7e
RMSD bond length	0.007
RMSD bond angle	0.963
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.920	1.210
High resolution limit [Å]	1.190	1.190
Rpim	0.050	0.778
Number of reflections	176092
<I/σ(I)>	10.7	1.9
Completeness [%]	99.7	98.3
Redundancy	8.6	8
CC(1/2)	0.999	0.625

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