5TS2
Crystal structure of a phosphopantetheine adenylyltransferase (CoaD, PPAT) from Pseudomonas aeruginosa bound to dephospho coenzyme A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-03-12 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 98.380, 101.350, 105.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.865 - 2.300 |
R-factor | 0.1834 |
Rwork | 0.180 |
R-free | 0.24440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3k9w |
RMSD bond length | 0.008 |
RMSD bond angle | 1.014 |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.865 | 2.360 | |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.057 | 0.027 | 0.507 |
Number of reflections | 46486 | ||
<I/σ(I)> | 16.63 | 40.41 | 3.02 |
Completeness [%] | 97.5 | 88.4 | 99 |
Redundancy | 4.7 | ||
CC(1/2) | 0.999 | 0.998 | 0.824 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | PsaeA.00960.a.B1 batch PS02167 at 18.6 against MCSG1 screen condition E9 0.2 M CaCl2, 20% PEG 3350 supplemented with 20% ethylene glycol, 2 mM MgCl, and 2 mM ATP in the cryo-protectant, crystal tracking ID 259488e9, unique puck ID sls7-3 |