7YY0
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with 4'-phosphopantetheine
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 | 2017-03-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.793, 125.041, 118.420 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.438 - 1.745 |
| R-factor | 0.2255 |
| Rwork | 0.224 |
| R-free | 0.25500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.012 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 118.420 | 118.420 | 1.840 |
| High resolution limit [Å] | 1.745 | 5.520 | 1.750 |
| Rmerge | 0.054 | 0.035 | 0.880 |
| Rmeas | 0.058 | 0.038 | 0.941 |
| Rpim | 0.021 | 0.014 | 0.331 |
| Total number of observations | 13730 | 65729 | |
| Number of reflections | 58117 | 1990 | 8357 |
| <I/σ(I)> | 18.1 | 45.1 | 2.5 |
| Completeness [%] | 100.0 | 99.9 | 99.9 |
| Redundancy | 7.6 | 6.9 | 7.9 |
| CC(1/2) | 0.999 | 0.999 | 0.900 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | 0.2 M sodium bromide, 20-24 % PEG3350, 0.1 M Bis-Tris propane pH 7.0 |
