3IQA
Crystal Structure of BlaC covalently bound with Doripenem
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 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.989, 68.068, 75.792 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.580 - 2.200 |
| R-factor | 0.163 |
| Rwork | 0.161 |
| R-free | 0.20500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dwz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.204 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.077 | 0.470 |
| Number of reflections | 13696 | |
| <I/σ(I)> | 3.8 | 1.6 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.6 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 0.1 M HEPES pH 7.5, 2 M NH4H2PO4, Vapor diffusion, Sitting drop, temperature 298K |
