7YY9
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 13
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 | 76.053, 125.052, 119.088 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.359 - 1.485 |
| R-factor | 0.2059 |
| Rwork | 0.205 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.149 |
| 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] | 64.980 | 64.980 | 1.570 |
| High resolution limit [Å] | 1.480 | 4.700 | 1.480 |
| Rmerge | 0.207 | 0.186 | 0.999 |
| Rmeas | 0.222 | 0.200 | 1.071 |
| Rpim | 0.078 | 0.072 | 0.382 |
| Total number of observations | 727018 | 23172 | 102986 |
| Number of reflections | 93575 | 3166 | 13527 |
| <I/σ(I)> | 6.7 | 10.5 | 2.4 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 7.8 | 7.3 | 7.6 |
| CC(1/2) | 0.979 | 0.965 | 0.769 |
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 |
