6CCS
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-(trifluoromethyl)-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 | 2012-08-21 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 3 |
Unit cell lengths | 134.993, 134.993, 134.993 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.690 - 2.060 |
R-factor | 0.192 |
Rwork | 0.191 |
R-free | 0.21900 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.030 |
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] | 42.690 | 42.690 | 2.170 |
High resolution limit [Å] | 2.060 | 6.520 | 2.060 |
Rmerge | 0.088 | 0.044 | 0.654 |
Rmeas | 0.099 | 0.050 | 0.737 |
Rpim | 0.045 | 0.023 | 0.336 |
Total number of observations | 114745 | 3763 | 17452 |
Number of reflections | 24425 | 840 | 3683 |
<I/σ(I)> | 10.7 | 30.3 | 2.1 |
Completeness [%] | 96.5 | 98.3 | 100 |
Redundancy | 4.7 | 4.5 | 4.7 |
CC(1/2) | 0.997 | 0.997 | 0.797 |
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 |