5QMR
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F9_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 | 117.840, 64.659, 74.389 |
| Unit cell angles | 90.00, 125.78, 90.00 |
Refinement procedure
| Resolution | 34.799 - 2.004 |
| R-factor | 0.2425 |
| Rwork | 0.240 |
| R-free | 0.30670 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.498 |
| 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] | 47.800 | 47.800 | 2.060 |
| High resolution limit [Å] | 2.000 | 8.960 | 2.000 |
| Rmerge | 0.084 | 0.044 | 0.743 |
| Rmeas | 0.097 | 0.051 | 0.858 |
| Rpim | 0.048 | 0.026 | 0.424 |
| Total number of observations | 120540 | 1258 | 8525 |
| Number of reflections | 29687 | 339 | 2137 |
| <I/σ(I)> | 7.5 | 18.8 | 1.1 |
| Completeness [%] | 96.8 | 91.6 | 94.5 |
| Redundancy | 4.1 | 3.7 | 4 |
| CC(1/2) | 0.996 | 0.990 | 0.792 |
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 |
