5O0B
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Bromo-1H-indazole-5-carboxylic acid (Fragment 2)
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 | 76.069, 125.171, 119.435 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 59.718 - 1.735 |
| R-factor | 0.1991 |
| Rwork | 0.198 |
| R-free | 0.22930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.028 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.26) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 65.010 | 65.010 | 1.830 |
| High resolution limit [Å] | 1.730 | 5.490 | 1.730 |
| Rmerge | 0.217 | 0.170 | 1.272 |
| Rmeas | 0.233 | 0.183 | 1.364 |
| Rpim | 0.083 | 0.066 | 0.487 |
| Total number of observations | 457527 | ||
| Number of reflections | 59232 | ||
| <I/σ(I)> | 7.7 | ||
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 7.7 | 7.2 | 7.7 |
| CC(1/2) | 0.987 | 0.980 | 0.553 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200mM Sodium bromide 20-25% PEG3350 0.1MBis-Tris propane |
