7RPC
X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-15 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.9787 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 102.828, 102.828, 87.433 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.030 - 2.580 |
| R-factor | 0.2188 |
| Rwork | 0.215 |
| R-free | 0.28660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pae |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.946 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.670 |
| High resolution limit [Å] | 2.580 | 5.560 | 2.580 |
| Rmerge | 0.120 | 0.033 | 0.648 |
| Rmeas | 0.129 | 0.035 | 0.693 |
| Rpim | 0.047 | 0.013 | 0.243 |
| Total number of observations | 114663 | ||
| Number of reflections | 14713 | 1677 | 1484 |
| <I/σ(I)> | 6.2 | ||
| Completeness [%] | 96.1 | 99.7 | 100 |
| Redundancy | 7.8 | 7.2 | 8.1 |
| CC(1/2) | 1.000 | 0.947 |
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 |
