5LM6
VIM-2 metallo-beta-lactamase in complex with 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 35)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.92819 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 102.983, 80.251, 68.319 |
| Unit cell angles | 90.00, 130.00, 90.00 |
Refinement procedure
| Resolution | 52.010 - 1.170 |
| R-factor | 0.1912 |
| Rwork | 0.190 |
| R-free | 0.21150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4c1d |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.000 |
| 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] | 52.010 | 52.010 | 1.200 |
| High resolution limit [Å] | 1.170 | 5.230 | 1.170 |
| Rmerge | 0.081 | 0.057 | 1.230 |
| Rmeas | 0.088 | 0.062 | 1.337 |
| Rpim | 0.034 | 0.023 | 0.517 |
| Total number of observations | 940952 | 12302 | 68542 |
| Number of reflections | 142903 | ||
| <I/σ(I)> | 8.8 | 31 | 1.5 |
| Completeness [%] | 100.0 | 99.8 | 99.9 |
| Redundancy | 6.6 | 7.4 | 6.5 |
| CC(1/2) | 0.998 | 0.996 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 0.1 M Magnesium Formate, 21-26% (v/v) Polyethylene glycol 3350, 1 mM Tris(2-carboxyethyl)phosphine, 16 mg/mL protein; socked the crystals with 10mM 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid |
