5QOC
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_50)
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 | 2018-04-28 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.757, 64.390, 74.689 |
| Unit cell angles | 90.00, 126.19, 90.00 |
Refinement procedure
| Resolution | 34.564 - 1.670 |
| R-factor | 0.2226 |
| Rwork | 0.222 |
| R-free | 0.26090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.295 |
| 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] | 34.560 | 34.560 | 1.700 |
| High resolution limit [Å] | 1.670 | 8.990 | 1.670 |
| Rmerge | 0.058 | 0.029 | 0.652 |
| Rmeas | 0.067 | 0.034 | 0.748 |
| Rpim | 0.033 | 0.017 | 0.363 |
| Total number of observations | 208292 | 1248 | 10054 |
| Number of reflections | 50015 | 338 | 2474 |
| <I/σ(I)> | 9.3 | 20.9 | 1.2 |
| Completeness [%] | 96.1 | 93.6 | 93.3 |
| Redundancy | 4.2 | 3.7 | 4.1 |
| CC(1/2) | 0.998 | 0.997 | 0.808 |
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 |
