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 |