8BTV
Structure of D179N BlaC from Mycobacterium tuberculosis bound to the trans-enamine adduct of sulbactam
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-12-02 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 38.945, 54.727, 53.879 |
| Unit cell angles | 90.00, 92.86, 90.00 |
Refinement procedure
| Resolution | 53.870 - 1.950 |
| R-factor | 0.17269 |
| Rwork | 0.171 |
| R-free | 0.20684 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6h2k |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.397 |
| Data reduction software | DIALS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.870 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rpim | 0.085 | 0.380 |
| Number of reflections | 17094 | 1184 |
| <I/σ(I)> | 4.3 | |
| Completeness [%] | 99.8 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.989 | 0.683 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1 M sodium phosphate/citrate (pH 5.5); 20% v/v PEGSH |
