5QO6
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_36)
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 | 2018-03-25 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.960, 64.623, 74.859 |
| Unit cell angles | 90.00, 126.09, 90.00 |
Refinement procedure
| Resolution | 48.876 - 1.794 |
| R-factor | 0.2321 |
| Rwork | 0.232 |
| R-free | 0.25280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.286 |
| 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] | 48.880 | 48.880 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.970 | 1.790 |
| Rmerge | 0.053 | 0.034 | 0.536 |
| Rmeas | 0.062 | 0.040 | 0.620 |
| Rpim | 0.031 | 0.020 | 0.307 |
| Total number of observations | 160649 | 1294 | 8938 |
| Number of reflections | 41988 | 353 | 2373 |
| <I/σ(I)> | 8.6 | 23.3 | 1.2 |
| Completeness [%] | 99.2 | 96.2 | 96.4 |
| Redundancy | 3.8 | 3.7 | 3.8 |
| CC(1/2) | 0.998 | 0.998 | 0.893 |
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 |
