5UPS
Acyl-CoA synthetase PtmA2 from Streptomyces platensis in complex with SBNP663 ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-08 |
| Detector | DECTRIS PILATUS3 X 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 162.669, 162.669, 114.135 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.300 - 2.050 |
| R-factor | 0.1574 |
| Rwork | 0.156 |
| R-free | 0.18810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5e7q |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.513 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 5.560 | 2.050 |
| Rmerge | 0.115 | 0.077 | 0.893 |
| Rmeas | 0.122 | 0.082 | 0.951 |
| Rpim | 0.041 | 0.028 | 0.324 |
| Total number of observations | 939293 | ||
| Number of reflections | 108962 | ||
| <I/σ(I)> | 6.4 | 2.05 | |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 8.6 | 8.7 | 8.5 |
| CC(1/2) | 0.997 | 0.749 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 289 | 0.2 M sodium formate, 20% PEG 3350 |
