7YYC
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 16
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 | 75.756, 124.875, 118.689 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.769 - 1.499 |
| R-factor | 0.196 |
| Rwork | 0.195 |
| R-free | 0.21290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.979 |
| 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] | 118.690 | 118.690 | 1.680 |
| High resolution limit [Å] | 1.499 | 3.350 | 1.500 |
| Rmerge | 0.050 | 0.029 | 0.575 |
| Rmeas | 0.054 | 0.031 | 0.627 |
| Rpim | 0.021 | 0.012 | 0.247 |
| Total number of observations | 55146 | 159239 | |
| Number of reflections | 89975 | 8397 | 25289 |
| <I/σ(I)> | 19.9 | 59.4 | 3.4 |
| Completeness [%] | 99.9 | 100 | 99.7 |
| Redundancy | 6.6 | 6.6 | 6.3 |
| CC(1/2) | 0.999 | 0.999 | 0.900 |
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 |
