6CCO
Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 3-((1S,2S)-2-(4-hydroxy-1H-benzo[d]imidazol-2-yl)cyclopentyl)benzoic acid
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 | 2013-05-13 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 3 |
Unit cell lengths | 134.763, 134.763, 134.763 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.900 - 1.820 |
R-factor | 0.183 |
Rwork | 0.182 |
R-free | 0.21100 |
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] | 38.900 | 38.900 | 1.920 |
High resolution limit [Å] | 1.820 | 5.760 | 1.820 |
Rmerge | 0.059 | 0.022 | 0.786 |
Rmeas | 0.064 | 0.024 | 0.849 |
Rpim | 0.024 | 0.009 | 0.319 |
Number of reflections | 36439 | 1219 | 5286 |
<I/σ(I)> | 18.9 | ||
Completeness [%] | 100.0 | 99.4 | 100 |
Redundancy | 7.2 | 7 | 7.1 |
CC(1/2) | 0.999 | 1.000 | 0.813 |
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 |