8BTW
Structure of D179N BlaC from Mycobacterium tuberculosis in complex with vaborbactam
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) | 0.979 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 53.819, 54.452, 79.517 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.970 - 1.900 |
| R-factor | 0.16285 |
| Rwork | 0.161 |
| R-free | 0.20224 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gdn |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.445 |
| 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] | 44.970 | 1.940 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rpim | 0.097 | 0.450 |
| Number of reflections | 19008 | 1303 |
| <I/σ(I)> | 4 | 1 |
| Completeness [%] | 99.9 | |
| Redundancy | 1.9 | |
| CC(1/2) | 0.988 | 0.603 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 0.1 M sodium phosphate buffer (pH 6.2); 0.2 M sodium formate; 20% v/v PEGSM |
