5QNO
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_15)
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 | 117.533, 62.553, 74.514 |
| Unit cell angles | 90.00, 126.54, 90.00 |
Refinement procedure
| Resolution | 47.217 - 1.953 |
| R-factor | 0.2189 |
| Rwork | 0.218 |
| R-free | 0.24710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.146 |
| 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] | 47.890 | 47.890 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
| Rmerge | 0.131 | 0.033 | 0.678 |
| Rmeas | 0.151 | 0.039 | 0.781 |
| Rpim | 0.073 | 0.020 | 0.382 |
| Total number of observations | 131508 | 1269 | 8419 |
| Number of reflections | 31629 | 352 | 2094 |
| <I/σ(I)> | 10 | 29.5 | 2.1 |
| Completeness [%] | 99.6 | 98.2 | 95.8 |
| Redundancy | 4.2 | 3.6 | 4 |
| CC(1/2) | 0.994 | 0.998 | 0.714 |
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 |
