5O0H
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 2-(4-Chloro-3-nitrobenzoyl)benzoic acid (Fragment 6)
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 | 76.131, 125.562, 120.148 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.149 - 1.599 |
| R-factor | 0.2232 |
| Rwork | 0.222 |
| R-free | 0.25370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.087 |
| 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] | 65.100 | 65.100 | 1.690 |
| High resolution limit [Å] | 1.600 | 5.060 | 1.600 |
| Rmerge | 0.134 | 0.080 | 1.223 |
| Rmeas | 0.142 | 0.085 | 1.289 |
| Rpim | 0.046 | 0.028 | 0.403 |
| Total number of observations | 730047 | 22942 | 108430 |
| Number of reflections | 75801 | ||
| <I/σ(I)> | 12.7 | 29.2 | 2.4 |
| Completeness [%] | 99.6 | 100 | 99.8 |
| Redundancy | 9.6 | 8.9 | 9.9 |
| CC(1/2) | 0.994 | 0.996 | 0.644 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200mM Sodium bromide 20-25% PEG 3350 0.1M Bis-Tris propane |
