6B7B
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 5-methoxy-2-methyl-1H-indole
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 | 134.850, 134.850, 134.850 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.750 - 1.981 |
R-factor | 0.1778 |
Rwork | 0.177 |
R-free | 0.19660 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jbn |
RMSD bond length | 0.004 |
RMSD bond angle | 0.763 |
Data reduction software | iMOSFLM (7.2.1) |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHENIX (1.12_2829) |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.680 | 47.680 | 2.030 |
High resolution limit [Å] | 1.980 | 9.070 | 1.980 |
Rmerge | 0.078 | 0.020 | 0.443 |
Rmeas | 0.083 | 0.022 | 0.475 |
Rpim | 0.029 | 0.008 | 0.169 |
Number of reflections | 28483 | 320 | 1995 |
<I/σ(I)> | 18.1 | ||
Completeness [%] | 100.0 | 97.6 | 100 |
Redundancy | 8 | 7.2 | 7.8 |
CC(1/2) | 0.999 | 1.000 | 0.908 |
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 |