5QNQ
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_17)
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 | 117.447, 62.984, 74.452 |
| Unit cell angles | 90.00, 126.45, 90.00 |
Refinement procedure
| Resolution | 31.492 - 1.669 |
| R-factor | 0.2055 |
| Rwork | 0.205 |
| R-free | 0.23930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.210 |
| 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] | 48.060 | 48.060 | 1.700 |
| High resolution limit [Å] | 1.670 | 8.990 | 1.670 |
| Rmerge | 0.041 | 0.024 | 0.308 |
| Rmeas | 0.048 | 0.028 | 0.356 |
| Rpim | 0.023 | 0.014 | 0.175 |
| Total number of observations | 207714 | 1227 | 9659 |
| Number of reflections | 50731 | 345 | 2455 |
| <I/σ(I)> | 22.3 | 52.7 | 4.3 |
| Completeness [%] | 99.7 | 96.9 | 95 |
| Redundancy | 4.1 | 3.6 | 3.9 |
| CC(1/2) | 0.999 | 0.999 | 0.918 |
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 |
