9TNH
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-10-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.91588 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.478, 125.786, 118.640 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.890 - 1.770 |
| R-factor | 0.2018 |
| Rwork | 0.200 |
| R-free | 0.22880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.884 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 62.890 | 1.860 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.062 | 0.613 |
| Rmeas | 0.067 | 0.666 |
| Rpim | 0.026 | 0.258 |
| Total number of observations | 376999 | 53585 |
| Number of reflections | 56212 | 8090 |
| <I/σ(I)> | 16.6 | 2.8 |
| Completeness [%] | 100.0 | |
| Redundancy | 6.7 | 6.6 |
| CC(1/2) | 0.999 | 0.893 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2 M Sodium bromide, 20 % PEG3350, 0.1 M Bis-Tris propane pH 7.5 |
