6B7A
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol
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 | 134.600, 134.600, 134.600 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.697 - 1.991 |
R-factor | 0.1752 |
Rwork | 0.174 |
R-free | 0.19860 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5jbn |
RMSD bond length | 0.005 |
RMSD bond angle | 0.859 |
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] | 47.590 | 47.590 | 2.040 |
High resolution limit [Å] | 1.990 | 9.120 | 1.990 |
Rmerge | 0.099 | 0.025 | 0.661 |
Rmeas | 0.107 | 0.027 | 0.711 |
Rpim | 0.038 | 0.010 | 0.259 |
Total number of observations | 212001 | ||
Number of reflections | 27924 | 314 | 1959 |
<I/σ(I)> | 14.1 | ||
Completeness [%] | 100.0 | 97.3 | 100 |
Redundancy | 7.6 | 6.7 | 7.4 |
CC(1/2) | 0.998 | 1.000 | 0.830 |
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 |