5QN5
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G8_2)
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 | 117.398, 64.269, 74.635 |
| Unit cell angles | 90.00, 125.99, 90.00 |
Refinement procedure
| Resolution | 34.670 - 1.891 |
| R-factor | 0.232 |
| Rwork | 0.231 |
| R-free | 0.25780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.310 |
| 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] | 34.670 | 34.670 | 1.930 |
| High resolution limit [Å] | 1.890 | 9.050 | 1.890 |
| Rmerge | 0.045 | 0.021 | 0.491 |
| Rmeas | 0.052 | 0.025 | 0.567 |
| Rpim | 0.025 | 0.013 | 0.281 |
| Total number of observations | 145972 | 1205 | 7611 |
| Number of reflections | 35727 | 335 | 1943 |
| <I/σ(I)> | 11.7 | 31.2 | 1.9 |
| Completeness [%] | 98.5 | 94.2 | 84 |
| Redundancy | 4.1 | 3.6 | 3.9 |
| CC(1/2) | 0.999 | 0.998 | 0.711 |
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 |
