9SUF
High Throughput Crystallography to Combat Antibiotic Resistance - VIM2 with compound x0807
This is a non-PDB format compatible entry.
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 | 2014-11-16 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.9282 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 103.219, 79.875, 68.462 |
| Unit cell angles | 90.00, 130.42, 90.00 |
Refinement procedure
| Resolution | 52.120 - 1.300 |
| R-factor | 0.1184 |
| Rwork | 0.117 |
| R-free | 0.14860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.649 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.120 | 1.346 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.041 | 0.424 |
| Rmeas | 0.058 | 0.599 |
| Rpim | 0.041 | 0.424 |
| Number of reflections | 91560 | 5037 |
| <I/σ(I)> | 13.26 | 2.12 |
| Completeness [%] | 88.0 | 48.8 |
| Redundancy | 1.6 | 1.2 |
| CC(1/2) | 0.996 | 0.645 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 290 | 0.2 M MAGNESIUM FORMATE, 20 % W/V |
