7AFY
Crystal structure of the metallo-beta-lactamase VIM1 with 1306
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-10-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.979560 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.648, 68.015, 40.236 |
| Unit cell angles | 90.00, 92.94, 90.00 |
Refinement procedure
| Resolution | 40.183 - 1.105 |
| R-factor | 0.127 |
| Rwork | 0.126 |
| R-free | 0.14520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5n5i |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.126 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.183 | 40.180 | 1.160 |
| High resolution limit [Å] | 1.100 | 3.490 | 1.110 |
| Rmerge | 0.086 | 0.063 | 0.494 |
| Rmeas | 0.094 | 0.068 | 0.559 |
| Rpim | 0.037 | 0.027 | 0.255 |
| Total number of observations | 17957 | 53657 | |
| Number of reflections | 83848 | 2766 | 11570 |
| <I/σ(I)> | 13.2 | 28.5 | 2.9 |
| Completeness [%] | 98.5 | 99.7 | 93.4 |
| Redundancy | 6.1 | 6.5 | 4.6 |
| CC(1/2) | 0.997 | 0.994 | 0.854 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 2.2M ammonium phosphate 0.1M TrisHCl, pH 8.5 |
