6CHQ
Phosphopantetheine adenylyltransferase (CoaD) in complex with 2-benzyl-N-(3-chloro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
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 | PIXEL |
Collection date | 2017-09-14 |
Detector | DECTRIS PILATUS3 R 1M |
Wavelength(s) | 1.0 |
Spacegroup name | I 2 3 |
Unit cell lengths | 134.189, 134.189, 134.189 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.430 - 1.790 |
R-factor | 0.172 |
Rwork | 0.171 |
R-free | 0.19200 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.010 |
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] | 42.430 | 42.430 | 1.890 |
High resolution limit [Å] | 1.790 | 5.660 | 1.790 |
Rmerge | 0.048 | 0.026 | 0.462 |
Rmeas | 0.050 | 0.027 | 0.475 |
Rpim | 0.011 | 0.006 | 0.109 |
Total number of observations | 752555 | ||
Number of reflections | 37868 | 1274 | 5489 |
<I/σ(I)> | 39.7 | ||
Completeness [%] | 100.0 | 99.8 | 99.9 |
Redundancy | 19.9 | 18.4 | 18.9 |
CC(1/2) | 1.000 | 1.000 | 0.972 |
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 |