5QO9
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_4)
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 | 2017-06-26 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.109, 62.914, 74.189 |
| Unit cell angles | 90.00, 126.49, 90.00 |
Refinement procedure
| Resolution | 31.457 - 1.590 |
| R-factor | 0.2079 |
| Rwork | 0.208 |
| R-free | 0.22780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.302 |
| 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] | 47.960 | 47.960 | 1.620 |
| High resolution limit [Å] | 1.590 | 8.710 | 1.590 |
| Rmerge | 0.047 | 0.019 | 0.564 |
| Rmeas | 0.054 | 0.022 | 0.651 |
| Rpim | 0.026 | 0.011 | 0.321 |
| Total number of observations | 240848 | 1216 | 10990 |
| Number of reflections | 58236 | 348 | 2791 |
| <I/σ(I)> | 20.6 | 65.3 | 2.3 |
| Completeness [%] | 99.7 | 92.1 | 96.6 |
| Redundancy | 4.1 | 3.5 | 3.9 |
| CC(1/2) | 0.999 | 0.999 | 0.767 |
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 |
