5QL3
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B5_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 | 118.388, 63.346, 74.786 |
| Unit cell angles | 90.00, 125.84, 90.00 |
Refinement procedure
| Resolution | 31.673 - 1.962 |
| R-factor | 0.2257 |
| Rwork | 0.224 |
| R-free | 0.27130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.222 |
| 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] | 48.300 | 48.300 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.960 | 1.950 |
| Rmerge | 0.049 | 0.016 | 0.642 |
| Rmeas | 0.056 | 0.019 | 0.738 |
| Rpim | 0.027 | 0.010 | 0.360 |
| Total number of observations | 133516 | 1317 | 7753 |
| Number of reflections | 32185 | 354 | 1899 |
| <I/σ(I)> | 13.8 | 44.5 | 1.6 |
| Completeness [%] | 98.6 | 97 | 82.2 |
| Redundancy | 4.1 | 3.7 | 4.1 |
| CC(1/2) | 0.999 | 1.000 | 0.787 |
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 |
