5O0A
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 5-methyl-1-phenyl-pyrazole-4-carboxylic acid (Fragment 1)
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 | 76.244, 125.247, 119.128 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 65.126 - 1.805 |
| R-factor | 0.206 |
| Rwork | 0.205 |
| R-free | 0.22950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.053 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.130 | 2.080 |
| High resolution limit [Å] | 1.805 | 1.805 |
| Rmerge | 0.067 | 0.473 |
| Rmeas | 0.058 | 0.528 |
| Rpim | 0.022 | 0.204 |
| Number of reflections | 52663 | |
| <I/σ(I)> | 20.4 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.7 | 6.8 |
| CC(1/2) | 0.999 | 0.940 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200mM Sodium bromide 20-25% PEG3350 0.1M Bis-Tris propane |
