5QNA
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H4_1)
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 | 2018-04-18 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.101, 64.282, 74.217 |
| Unit cell angles | 90.00, 125.80, 90.00 |
Refinement procedure
| Resolution | 47.491 - 2.139 |
| R-factor | 0.2254 |
| Rwork | 0.224 |
| R-free | 0.26250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.350 |
| 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] | 47.490 | 47.490 | 2.200 |
| High resolution limit [Å] | 2.140 | 9.070 | 2.140 |
| Rmerge | 0.061 | 0.020 | 0.615 |
| Rmeas | 0.070 | 0.024 | 0.706 |
| Rpim | 0.034 | 0.012 | 0.344 |
| Total number of observations | 102576 | 1276 | 8049 |
| Number of reflections | 24790 | 346 | 1952 |
| <I/σ(I)> | 11.3 | 35.6 | 1.6 |
| Completeness [%] | 99.6 | 97.8 | 96.4 |
| Redundancy | 4.1 | 3.7 | 4.1 |
| CC(1/2) | 0.999 | 0.999 | 0.840 |
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 |
