5QO3
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_31)
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 | 116.521, 64.839, 74.987 |
| Unit cell angles | 90.00, 126.12, 90.00 |
Refinement procedure
| Resolution | 31.199 - 1.728 |
| R-factor | 0.2107 |
| Rwork | 0.210 |
| R-free | 0.23200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.224 |
| 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] | 34.710 | 34.710 | 1.760 |
| High resolution limit [Å] | 1.730 | 8.980 | 1.730 |
| Rmerge | 0.038 | 0.026 | 0.176 |
| Rmeas | 0.044 | 0.031 | 0.206 |
| Rpim | 0.022 | 0.016 | 0.104 |
| Total number of observations | 178640 | 1310 | 9373 |
| Number of reflections | 46918 | 355 | 2488 |
| <I/σ(I)> | 13.9 | 30.5 | 3.3 |
| Completeness [%] | 98.9 | 97.1 | 94.5 |
| Redundancy | 3.8 | 3.7 | 3.8 |
| CC(1/2) | 0.999 | 0.996 | 0.974 |
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 |
