5QLN
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure COMU_1)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-04-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.177, 64.141, 74.628 |
| Unit cell angles | 90.00, 126.02, 90.00 |
Refinement procedure
| Resolution | 37.246 - 2.409 |
| R-factor | 0.2177 |
| Rwork | 0.214 |
| R-free | 0.27580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.348 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.250 | 37.250 | 2.470 |
| High resolution limit [Å] | 2.380 | 8.890 | 2.380 |
| Rmerge | 0.065 | 0.038 | 0.171 |
| Rmeas | 0.076 | 0.047 | 0.198 |
| Rpim | 0.039 | 0.026 | 0.098 |
| Total number of observations | 64109 | 1143 | 3847 |
| Number of reflections | 17183 | 347 | 1076 |
| <I/σ(I)> | 13.6 | 21.1 | 6.1 |
| Completeness [%] | 94.5 | 94.1 | 57.1 |
| Redundancy | 3.7 | 3.3 | 3.6 |
| CC(1/2) | 0.991 | 0.981 | 0.959 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 11-13% PEG 8000 5-7.5% GLYCEROL 1 MM CUCL2 100 MM SODIUM CACODYLATE |
