5QNJ
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_10)
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 | 116.133, 63.931, 74.424 |
| Unit cell angles | 90.00, 126.27, 90.00 |
Refinement procedure
| Resolution | 33.019 - 1.863 |
| R-factor | 0.2187 |
| Rwork | 0.218 |
| R-free | 0.24850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.279 |
| 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] | 48.460 | 48.460 | 1.910 |
| High resolution limit [Å] | 1.860 | 8.940 | 1.860 |
| Rmerge | 0.060 | 0.022 | 0.811 |
| Rmeas | 0.069 | 0.026 | 0.934 |
| Rpim | 0.033 | 0.013 | 0.457 |
| Total number of observations | 148392 | 1286 | 9017 |
| Number of reflections | 36302 | 356 | 2249 |
| <I/σ(I)> | 15.2 | 47 | 1.7 |
| Completeness [%] | 98.6 | 98.5 | 94.9 |
| Redundancy | 4.1 | 3.6 | 4 |
| CC(1/2) | 0.999 | 0.998 | 0.691 |
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 |
