3M6B
Crystal Structure of the Ertapenem Pre-isomerized Covalent Adduct with TB B-lactamase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-21 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.100 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.657, 67.922, 75.546 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 26.280 - 1.300 |
| R-factor | 0.149 |
| Rwork | 0.147 |
| R-free | 0.17600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dwz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.428 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.330 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.057 | 0.757 |
| Number of reflections | 63485 | |
| <I/σ(I)> | 21.4 | 1.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.5 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 4.1 | 298 | 0.1 M HEPES, 2 M NH4(H2)PO4, pH 4.1, hanging drop, temperature 298K |
