7YYA
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 14
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 | 2015-04-25 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9173 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 76.082, 125.489, 119.177 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.059 - 1.807 |
| R-factor | 0.1862 |
| Rwork | 0.185 |
| R-free | 0.21100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.978 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.1) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.9) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 119.180 | 119.180 | 2.210 |
| High resolution limit [Å] | 1.807 | 3.130 | 1.810 |
| Rmerge | 0.069 | 0.043 | 0.317 |
| Rmeas | 0.075 | 0.046 | 0.344 |
| Rpim | 0.029 | 0.018 | 0.133 |
| Total number of observations | 66824 | 157892 | |
| Number of reflections | 52530 | 10411 | 23691 |
| <I/σ(I)> | 16.1 | 36 | 5.4 |
| Completeness [%] | 99.9 | 99.9 | 100 |
| Redundancy | 6.6 | 6.4 | 6.7 |
| CC(1/2) | 0.999 | 0.998 | 0.972 |
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 |
