7YY3
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 75.931, 125.405, 119.364 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.053 - 1.535 |
| R-factor | 0.211 |
| Rwork | 0.210 |
| R-free | 0.23590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.881 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.950 | 64.950 | 1.620 |
| High resolution limit [Å] | 1.535 | 4.860 | 1.540 |
| Rmerge | 0.088 | 0.072 | 0.903 |
| Rmeas | 0.094 | 0.078 | 0.977 |
| Rpim | 0.033 | 0.028 | 0.366 |
| Total number of observations | 20404 | 84611 | |
| Number of reflections | 85029 | 2881 | 12290 |
| <I/σ(I)> | 13 | 26 | 2.5 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 7.6 | 7.1 | 6.9 |
| CC(1/2) | 0.997 | 0.995 | 0.747 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2 M Sodium bromide, 20-24 % PEG3350, 0.1 M Bis-Tris propane pH 6.5 |
