5QOB
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_5)
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 | 117.553, 62.562, 74.347 |
| Unit cell angles | 90.00, 126.52, 90.00 |
Refinement procedure
| Resolution | 31.281 - 1.698 |
| R-factor | 0.2102 |
| Rwork | 0.209 |
| R-free | 0.24860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.231 |
| 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] | 47.850 | 47.850 | 1.730 |
| High resolution limit [Å] | 1.700 | 8.990 | 1.700 |
| Rmerge | 0.064 | 0.020 | 0.754 |
| Rmeas | 0.074 | 0.023 | 0.870 |
| Rpim | 0.036 | 0.012 | 0.428 |
| Total number of observations | 196142 | 1189 | 9111 |
| Number of reflections | 47703 | 336 | 2369 |
| <I/σ(I)> | 16.1 | 52.8 | 1.8 |
| Completeness [%] | 99.6 | 96.2 | 94.7 |
| Redundancy | 4.1 | 3.5 | 3.8 |
| CC(1/2) | 0.999 | 1.000 | 0.631 |
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 |
