5N55
mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan (Compound 2)
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 | 2016-05-02 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 66.219, 155.191, 267.733 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.683 - 1.990 |
R-factor | 0.1944 |
Rwork | 0.191 |
R-free | 0.25260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5a87 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.094 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.680 | 2.020 |
High resolution limit [Å] | 1.990 | 1.990 |
Rmerge | 0.098 | 1.197 |
Rmeas | 0.102 | 1.244 |
Rpim | 0.028 | 0.335 |
Number of reflections | 47393 | 4703 |
<I/σ(I)> | 15.3 | 2.1 |
Completeness [%] | 99.9 | 99.7 |
Redundancy | 13.1 | 13.6 |
CC(1/2) | 0.999 | 0.565 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M Lithium Chloride, 0.1 M 2-(N-morpholino)ethanesulfonic acid (MES), 20% (w/v) Polyethylene glycol 6000, pH=6.0 |