7YY1
Mycobacterium abscessus Phosphopantetheine adenylyltransferase ternary complex with 4'-phosphopantetheine & non-hydrolyzable ATP analogue (AMPCPP)
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 | 75.651, 125.475, 118.690 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.787 - 1.697 |
| R-factor | 0.2003 |
| Rwork | 0.199 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.137 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 64.790 | 64.790 | 1.790 |
| High resolution limit [Å] | 1.697 | 5.370 | 1.700 |
| Rmerge | 0.120 | 0.067 | 1.292 |
| Rmeas | 0.127 | 0.071 | 1.371 |
| Rpim | 0.041 | 0.025 | 0.448 |
| Total number of observations | 16730 | 73621 | |
| Number of reflections | 62224 | 2122 | 8912 |
| <I/σ(I)> | 16.1 | 34.2 | 3.2 |
| Completeness [%] | 99.4 | 99.3 | 98.7 |
| Redundancy | 8.6 | 7.9 | 8.3 |
| CC(1/2) | 0.998 | 0.997 | 0.873 |
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 |
