6CCM
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-((3-bromobenzyl)amino)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
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 | 135.533, 135.533, 135.533 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.220 - 1.790 |
R-factor | 0.171 |
Rwork | 0.169 |
R-free | 0.20200 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.940 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.31) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 36.220 | 36.220 | 1.890 |
High resolution limit [Å] | 1.790 | 5.660 | 1.790 |
Rmerge | 0.063 | 0.025 | 0.683 |
Rmeas | 0.069 | 0.028 | 0.747 |
Rpim | 0.028 | 0.011 | 0.299 |
Total number of observations | 237032 | ||
Number of reflections | 38908 | 1303 | 5648 |
<I/σ(I)> | 16.3 | ||
Completeness [%] | 99.5 | 99.2 | 100 |
Redundancy | 6.1 | 5.9 | 6.2 |
CC(1/2) | 0.999 | 1.000 | 0.820 |
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 |