5LCH
VIM-2 metallo-beta-lactamase in complex with (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 42)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-05-25 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.542 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 39.870, 67.840, 40.350 |
Unit cell angles | 90.00, 91.75, 90.00 |
Refinement procedure
Resolution | 20.165 - 1.940 |
R-factor | 0.1289 |
Rwork | 0.125 |
R-free | 0.16120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4c1d |
RMSD bond length | 0.013 |
RMSD bond angle | 0.816 |
Data reduction software | CrystalClear |
Data scaling software | SCALA (0.5.17) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.170 | 20.170 | 1.990 |
High resolution limit [Å] | 1.940 | 8.890 | 1.940 |
Rmerge | 0.053 | 0.031 | 0.117 |
Rmeas | 0.064 | ||
Rpim | 0.035 | ||
Total number of observations | 49856 | ||
Number of reflections | 15884 | ||
<I/σ(I)> | 14.6 | ||
Completeness [%] | 99.4 | 93.2 | 99.1 |
Redundancy | 3.1 | 3.4 | 2.3 |
CC(1/2) | 0.997 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.1 M Magnesium Formate, 24.5% (v/v) Polyethylene glycol 3350, 1 mM Tris(2-carboxyethyl)phosphine, 5 mM (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid, 16 mg/mL protein |