7AFX
Crystal structure of the metallo-beta-lactamase VIM2 with 139
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) | 0.91741 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 103.251, 79.066, 67.951 |
| Unit cell angles | 90.00, 130.37, 90.00 |
Refinement procedure
| Resolution | 29.139 - 1.636 |
| R-factor | 0.1614 |
| Rwork | 0.161 |
| R-free | 0.18120 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bz3 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.719 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.140 | 29.140 | 1.670 |
| High resolution limit [Å] | 1.630 | 7.300 | 1.630 |
| Rmerge | 0.102 | 0.033 | 0.712 |
| Rmeas | 0.122 | 0.039 | 0.847 |
| Rpim | 0.065 | 0.021 | 0.452 |
| Total number of observations | 168749 | 1979 | 10224 |
| Number of reflections | 49690 | 564 | 3071 |
| <I/σ(I)> | 9.3 | 31.2 | 1.9 |
| Completeness [%] | 96.2 | 93.3 | 80.2 |
| Redundancy | 3.4 | 3.5 | 3.3 |
| CC(1/2) | 0.996 | 0.998 | 0.696 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M MAGNESIUM FORMATE, 20 % W/V |
