5QNZ
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_25)
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 | 117.856, 63.696, 74.739 |
| Unit cell angles | 90.00, 125.34, 90.00 |
Refinement procedure
| Resolution | 34.899 - 1.792 |
| R-factor | 0.2216 |
| Rwork | 0.221 |
| R-free | 0.25970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.261 |
| 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] | 48.430 | 48.430 | 1.830 |
| High resolution limit [Å] | 1.790 | 8.960 | 1.790 |
| Rmerge | 0.053 | 0.019 | 0.761 |
| Rmeas | 0.061 | 0.023 | 0.878 |
| Rpim | 0.030 | 0.012 | 0.432 |
| Total number of observations | 171936 | 1308 | 8961 |
| Number of reflections | 42087 | 356 | 2289 |
| <I/σ(I)> | 12.6 | 38.2 | 1.3 |
| Completeness [%] | 99.0 | 97.3 | 90.7 |
| Redundancy | 4.1 | 3.7 | 3.9 |
| CC(1/2) | 0.999 | 0.999 | 0.758 |
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 |
