6CHM
Phosphopantetheine adenylyltransferase (CoaD) in complex with N-(2-(5-methoxy-1H-indol-3-yl)ethyl)pivalamide
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 | 2012-08-28 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 3 |
Unit cell lengths | 135.386, 135.386, 135.386 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.890 - 2.280 |
R-factor | 0.199 |
Rwork | 0.198 |
R-free | 0.22000 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.030 |
Data reduction software | X-Area |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.080 | 39.080 | 2.400 |
High resolution limit [Å] | 2.280 | 7.210 | 2.280 |
Rmerge | 0.052 | 0.018 | 0.318 |
Rmeas | 0.058 | 0.020 | 0.358 |
Rpim | 0.026 | 0.009 | 0.163 |
Number of reflections | 18932 | 613 | 2746 |
<I/σ(I)> | 19.8 | ||
Completeness [%] | 99.8 | 96.8 | 99.9 |
Redundancy | 4.8 | 4.7 | 4.7 |
CC(1/2) | 0.999 | 0.999 | 0.954 |
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 |