7YY8
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12
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 | 75.894, 125.022, 119.163 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.979 - 1.516 |
| R-factor | 0.2092 |
| Rwork | 0.208 |
| R-free | 0.23440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.075 |
| 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] | 119.160 | 119.160 | 1.600 |
| High resolution limit [Å] | 1.516 | 4.790 | 1.520 |
| Rmerge | 0.102 | 0.084 | 1.092 |
| Rmeas | 0.109 | 0.091 | 1.168 |
| Rpim | 0.039 | 0.033 | 0.411 |
| Total number of observations | 21209 | 98224 | |
| Number of reflections | 87328 | 2966 | 12536 |
| <I/σ(I)> | 11.9 | 23.9 | 2.5 |
| Completeness [%] | 99.6 | 99.9 | 98.9 |
| Redundancy | 7.8 | 7.2 | 7.8 |
| CC(1/2) | 0.996 | 0.992 | 0.728 |
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 |
