6CCL
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 1-benzyl-1H-imidazo[4,5-b]pyridine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-24 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9774 |
Spacegroup name | I 2 3 |
Unit cell lengths | 135.050, 135.050, 135.050 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.850 - 1.770 |
R-factor | 0.166 |
Rwork | 0.164 |
R-free | 0.20200 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.930 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.090 | 36.090 | 1.870 |
High resolution limit [Å] | 1.770 | 5.600 | 1.770 |
Rmerge | 0.067 | 0.022 | 0.671 |
Rmeas | 0.074 | 0.024 | 0.733 |
Rpim | 0.029 | 0.009 | 0.293 |
Total number of observations | 244099 | ||
Number of reflections | 39709 | 1322 | 5737 |
<I/σ(I)> | 16.3 | ||
Completeness [%] | 99.9 | 99.2 | 100 |
Redundancy | 6.1 | 6 | 6.2 |
CC(1/2) | 0.999 | 1.000 | 0.815 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.3 M ammonium sulfate, 0.2 M potassium thiocyanate, 0.2 M potassium bromide |