8QJ8
Structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-03-11 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 76.723, 125.993, 118.674 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.984 - 1.538 |
R-factor | 0.2109 |
Rwork | 0.210 |
R-free | 0.22400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.001 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.530 | 1.620 |
High resolution limit [Å] | 1.538 | 1.540 |
Rmerge | 0.057 | 0.888 |
Rmeas | 0.061 | 0.954 |
Rpim | 0.022 | 0.344 |
Total number of observations | 94451 | |
Number of reflections | 85408 | 12304 |
<I/σ(I)> | 17.9 | 2.6 |
Completeness [%] | 100.0 | |
Redundancy | 7.7 | 7.7 |
CC(1/2) | 0.999 | 0.836 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2M Sodium bromide, PEG3350, 0.1M Bis-Tris propane pH 6.5 |