6B7C
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with N-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)-5-methyl-1H-imidazo[4,5-b]pyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2017-03-01 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.5418 |
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 | 26.485 - 1.564 |
R-factor | 0.1746 |
Rwork | 0.173 |
R-free | 0.19850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jbn |
RMSD bond length | 0.007 |
RMSD bond angle | 0.962 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | Aimless (0.5.29) |
Phasing software | PHENIX (1.12_2829) |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 42.710 | 42.710 | 1.590 |
High resolution limit [Å] | 1.560 | 8.570 | 1.560 |
Rmerge | 0.054 | 0.020 | 0.594 |
Rmeas | 0.056 | 0.021 | 0.621 |
Rpim | 0.016 | 0.006 | 0.183 |
Total number of observations | 711585 | ||
Number of reflections | 57669 | 385 | 2848 |
<I/σ(I)> | 21.7 | ||
Completeness [%] | 100.0 | 98.3 | 100 |
Redundancy | 12.3 | 11 | 11.4 |
CC(1/2) | 1.000 | 1.000 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 1.8 M AMMONIUM SULFATE, 0.25 M POTASSIUM THIOCYANATE, 0.2 M POTASSIUM BROMIDE |