7NRJ
Crystal Structure of a Class D carbapenemase complexed with iodide
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-06-26 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979150 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 46.764, 126.860, 111.100 |
| Unit cell angles | 90.00, 98.35, 90.00 |
Refinement procedure
| Resolution | 19.741 - 1.670 |
| Rwork | 0.166 |
| R-free | 0.19660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4s2p |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.602 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.780 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Number of reflections | 147826 | 7222 |
| <I/σ(I)> | 11 | 1 |
| Completeness [%] | 99.9 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.996 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1M HEPES pH 8.0, 10% PEG 8000, 10% 1-BUTANOL mixed with the 10 mg/mL protein stock in 0.1M HEPES pH 7.5 buffer at 1:1 ratio |
