7RPE
X-ray crystal structure of OXA-24/40 in complex with ertapenem
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-09 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 102.808, 102.808, 84.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.310 - 1.530 |
| R-factor | 0.1733 |
| Rwork | 0.172 |
| R-free | 0.19300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pae |
| RMSD bond length | 0.016 |
| RMSD bond angle | 2.090 |
| Data reduction software | AutoProcess |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 84.380 | 84.380 | 1.533 |
| High resolution limit [Å] | 1.528 | 7.089 | 1.528 |
| Rmerge | 0.052 | 0.022 | 0.877 |
| Rmeas | 0.056 | 0.025 | 0.935 |
| Rpim | 0.019 | 0.010 | 0.321 |
| Total number of observations | 555353 | 4613 | 5754 |
| Number of reflections | 68587 | 800 | 698 |
| <I/σ(I)> | 21.9 | 60.3 | 2 |
| Completeness [%] | 99.6 | 99 | 95.7 |
| Redundancy | 8.1 | 5.8 | 8.2 |
| CC(1/2) | 1.000 | 0.999 | 0.868 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.1 M TRIS HCL, 2.0 M ammonium sulfate |
