6CHL
Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile
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 | 2013-04-10 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.5418 |
Spacegroup name | I 2 3 |
Unit cell lengths | 134.837, 134.837, 134.837 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.920 - 2.200 |
R-factor | 0.188 |
Rwork | 0.187 |
R-free | 0.21800 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
Data reduction software | XDS |
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] | 42.640 | 42.640 | 2.320 |
High resolution limit [Å] | 2.200 | 6.960 | 2.200 |
Rmerge | 0.044 | 0.020 | 0.188 |
Rmeas | 0.050 | 0.023 | 0.213 |
Rpim | 0.023 | 0.011 | 0.099 |
Number of reflections | 20787 | 708 | 2984 |
<I/σ(I)> | 21.7 | ||
Completeness [%] | 99.8 | 99 | 99.4 |
Redundancy | 4.7 | 4.4 | 4.5 |
CC(1/2) | 0.999 | 0.999 | 0.974 |
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 |