5QO5
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_34)
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 | 116.906, 64.173, 74.832 |
| Unit cell angles | 90.00, 126.12, 90.00 |
Refinement procedure
| Resolution | 34.604 - 1.769 |
| R-factor | 0.2268 |
| Rwork | 0.226 |
| R-free | 0.25220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.310 |
| 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] | 48.670 | 48.670 | 1.800 |
| High resolution limit [Å] | 1.770 | 9.020 | 1.770 |
| Rmerge | 0.046 | 0.035 | 0.530 |
| Rmeas | 0.054 | 0.041 | 0.613 |
| Rpim | 0.027 | 0.021 | 0.305 |
| Total number of observations | 165990 | 1279 | 8463 |
| Number of reflections | 42898 | 345 | 2215 |
| <I/σ(I)> | 10.9 | 27.5 | 1.5 |
| Completeness [%] | 98.1 | 96.6 | 89.3 |
| Redundancy | 3.9 | 3.7 | 3.8 |
| CC(1/2) | 0.998 | 0.996 | 0.866 |
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 |
