7YY2
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20
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 | 76.285, 125.970, 119.550 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.724 - 1.598 |
| R-factor | 0.1843 |
| Rwork | 0.183 |
| R-free | 0.20520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5o06 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.038 |
| 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] | 119.550 | 119.550 | 1.840 |
| High resolution limit [Å] | 1.598 | 3.200 | 1.600 |
| Rmerge | 0.048 | 0.026 | 0.570 |
| Rmeas | 0.052 | 0.028 | 0.618 |
| Rpim | 0.020 | 0.011 | 0.236 |
| Total number of observations | 63991 | 177845 | |
| Number of reflections | 76321 | 9849 | 26512 |
| <I/σ(I)> | 21.9 | 64.9 | 3.6 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 6.7 | 6.5 | 6.7 |
| CC(1/2) | 1.000 | 0.999 | 0.933 |
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 |
