5QKM
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A5_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 | 116.527, 64.938, 73.895 |
| Unit cell angles | 90.00, 125.87, 90.00 |
Refinement procedure
| Resolution | 47.216 - 2.487 |
| R-factor | 0.2041 |
| Rwork | 0.201 |
| R-free | 0.26360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.331 |
| 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] | 47.220 | 47.220 | 2.590 |
| High resolution limit [Å] | 2.490 | 8.970 | 2.490 |
| Rmerge | 0.109 | 0.019 | 0.750 |
| Rmeas | 0.125 | 0.022 | 0.862 |
| Rpim | 0.061 | 0.011 | 0.421 |
| Total number of observations | 65245 | 1346 | 7243 |
| Number of reflections | 15767 | 357 | 1752 |
| <I/σ(I)> | 9.2 | 33.6 | 1.5 |
| Completeness [%] | 99.4 | 98.5 | 98.7 |
| Redundancy | 4.1 | 3.8 | 4.1 |
| CC(1/2) | 0.996 | 1.000 | 0.647 |
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 |
