5QO1
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_28)
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 | 117.059, 64.356, 74.764 |
| Unit cell angles | 90.00, 126.13, 90.00 |
Refinement procedure
| Resolution | 34.627 - 1.843 |
| R-factor | 0.2172 |
| Rwork | 0.216 |
| R-free | 0.24870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.259 |
| 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] | 34.630 | 34.630 | 1.880 |
| High resolution limit [Å] | 1.840 | 9.030 | 1.840 |
| Rmerge | 0.046 | 0.018 | 0.629 |
| Rmeas | 0.053 | 0.022 | 0.721 |
| Rpim | 0.026 | 0.011 | 0.348 |
| Total number of observations | 160214 | 1234 | 9408 |
| Number of reflections | 38442 | 335 | 2292 |
| <I/σ(I)> | 14.7 | 43.7 | 1.6 |
| Completeness [%] | 99.0 | 94.9 | 96 |
| Redundancy | 4.2 | 3.7 | 4.1 |
| CC(1/2) | 0.999 | 0.997 | 0.781 |
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 |
