6CHP
Phosphopantetheine adenylyltransferase (CoaD) in complex with methyl (R)-4-(3-(2-cyano-1-((5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)amino)ethyl)benzyl)piperidine-1-carboxylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-01-30 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | I 2 3 |
Unit cell lengths | 135.634, 135.634, 135.634 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.920 - 1.940 |
R-factor | 0.169 |
Rwork | 0.168 |
R-free | 0.19700 |
RMSD bond length | 0.010 |
RMSD bond angle | 0.940 |
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] | 42.890 | 42.890 | 2.040 |
High resolution limit [Å] | 1.940 | 6.120 | 1.940 |
Rmerge | 0.055 | 0.028 | 0.206 |
Rmeas | 0.058 | 0.029 | 0.216 |
Rpim | 0.018 | 0.009 | 0.065 |
Total number of observations | 334792 | ||
Number of reflections | 30962 | 1040 | 4477 |
<I/σ(I)> | 27.2 | ||
Completeness [%] | 100.0 | 98.9 | 100 |
Redundancy | 10.8 | 10.2 | 10.8 |
CC(1/2) | 0.999 | 0.999 | 0.990 |
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 |