5LCF
VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-phenylisoindoline-4-carboxylic acid (compound 30)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-06-13 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.542 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.460, 65.637, 70.721 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.055 - 1.860 |
R-factor | 0.1303 |
Rwork | 0.127 |
R-free | 0.16420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4c1d |
RMSD bond length | 0.010 |
RMSD bond angle | 0.771 |
Data reduction software | CrystalClear |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.930 |
High resolution limit [Å] | 1.860 | 4.010 | 1.860 |
Rmerge | 0.058 | 0.034 | 0.163 |
Rmeas | 0.062 | ||
Rpim | 0.024 | ||
Total number of observations | 110191 | ||
Number of reflections | 16377 | ||
<I/σ(I)> | 18.2 | ||
Completeness [%] | 99.6 | 98.8 | 97.9 |
Redundancy | 6.7 | 6.5 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.1 M Magnesium Formate, 21% (v/v) Polyethylene glycol 3350, 5 mM 3-oxo-2-phenylisoindoline-4-carboxylic acid, 16 mg/mL protein |