4QD8
Crystal structure of Thioesterase PA1618 from Pseudomonas aeruginosa in complex with phenacyl-CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-08-16 |
| Detector | MAR scanner 300 mm plate |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 101.687, 202.005, 91.083 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.793 - 1.616 |
| R-factor | 0.2048 |
| Rwork | 0.204 |
| R-free | 0.23620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.214 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.793 | 1.700 |
| High resolution limit [Å] | 1.616 | 1.620 |
| Number of reflections | 118644 | |
| Completeness [%] | 99.2 | 99.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 45% PEG400, 0.1M Bis Tris, 10mM beta-mercaptoethanol, pH 6.5, VAPOR DIFFUSION, HANGING DROP |
