5QM3
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E1_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 | 117.926, 64.250, 74.724 |
| Unit cell angles | 90.00, 125.79, 90.00 |
Refinement procedure
| Resolution | 34.808 - 1.982 |
| R-factor | 0.239 |
| Rwork | 0.237 |
| R-free | 0.28910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.289 |
| 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] | 34.810 | 34.810 | 2.030 |
| High resolution limit [Å] | 1.980 | 9.070 | 1.980 |
| Rmerge | 0.057 | 0.023 | 0.609 |
| Rmeas | 0.066 | 0.027 | 0.702 |
| Rpim | 0.033 | 0.014 | 0.344 |
| Total number of observations | 124338 | 1249 | 7221 |
| Number of reflections | 30961 | 343 | 1868 |
| <I/σ(I)> | 11.2 | 29.4 | 1.5 |
| Completeness [%] | 97.4 | 96.1 | 84.3 |
| Redundancy | 4 | 3.6 | 3.9 |
| CC(1/2) | 0.999 | 0.999 | 0.849 |
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 |
