5O0C
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-(3-methyl-1H-indol-1-yl)propanoic acid (Fragment 3)
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 | 76.027, 125.115, 118.658 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 64.970 - 1.642 |
R-factor | 0.1895 |
Rwork | 0.188 |
R-free | 0.20880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5o06 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.976 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.1) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 64.970 | 64.970 | 1.900 |
High resolution limit [Å] | 1.640 | 3.280 | 1.640 |
Rmerge | 0.054 | 0.029 | 0.487 |
Rmeas | 0.058 | 0.032 | 0.528 |
Rpim | 0.022 | 0.012 | 0.204 |
Number of reflections | 69151 | ||
<I/σ(I)> | 20.4 | ||
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 6.7 | 6.5 | 6.7 |
CC(1/2) | 0.999 | 0.999 | 0.941 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 200 mM Sodium Bromide 20-25% PEG 3350 0.1M Bis-Tris propane |