5O0D
Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Phenoxymandelic acid (Fragment 4)
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 | 75.913, 125.192, 119.144 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 62.596 - 1.539 |
R-factor | 0.2012 |
Rwork | 0.200 |
R-free | 0.22720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5o06 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.056 |
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] | 119.140 | 119.140 | 1.620 |
High resolution limit [Å] | 1.539 | 4.870 | 1.540 |
Rmerge | 0.146 | 0.131 | 1.269 |
Rmeas | 0.156 | 0.141 | 1.359 |
Rpim | 0.056 | 0.051 | 0.483 |
Number of reflections | 84215 | ||
<I/σ(I)> | 9 | ||
Completeness [%] | 100.0 | 99.9 | 100 |
Redundancy | 7.8 | 7.2 | 7.7 |
CC(1/2) | 0.992 | 0.984 | 0.606 |
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 |