6CCN
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-2,4-dihydroxy-N-(2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)ethyl)-3,3-dimethylbutanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-21 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | I 2 3 |
Unit cell lengths | 135.060, 135.060, 135.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.710 - 1.870 |
R-factor | 0.181 |
Rwork | 0.180 |
R-free | 0.19600 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.970 |
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] | 42.710 | 42.710 | 1.970 |
High resolution limit [Å] | 1.870 | 5.920 | 1.870 |
Rmerge | 0.078 | 0.030 | 1.204 |
Rmeas | 0.082 | 0.031 | 1.269 |
Rpim | 0.023 | 0.009 | 0.387 |
Total number of observations | 355493 | ||
Number of reflections | 28841 | 1137 | 2052 |
<I/σ(I)> | 19.5 | ||
Completeness [%] | 85.4 | 99.7 | 42.2 |
Redundancy | 12.3 | 12.3 | 9.5 |
CC(1/2) | 0.999 | 1.000 | 0.705 |
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 |