4QU3
GES-2 ertapenem acyl-enzyme complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-22 |
| Detector | RAYONIX MX-325 |
| Wavelength(s) | 0.97945 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.001, 81.329, 71.895 |
| Unit cell angles | 90.00, 101.97, 90.00 |
Refinement procedure
| Resolution | 35.846 - 1.402 |
| R-factor | 0.1601 |
| Rwork | 0.158 |
| R-free | 0.19700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ni9 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.218 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.700 | 1.450 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.060 | 0.679 |
| Number of reflections | 94348 | |
| <I/σ(I)> | 13.4 | 2.3 |
| Completeness [%] | 99.6 | 98.1 |
| Redundancy | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | unbuffered 0.2 M sodium iodide, 20% (w/v), PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
