5QL9
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B9_2)
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 | 117.939, 64.053, 74.687 |
| Unit cell angles | 90.00, 125.72, 90.00 |
Refinement procedure
| Resolution | 33.445 - 2.151 |
| R-factor | 0.2365 |
| Rwork | 0.234 |
| R-free | 0.28350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.315 |
| 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] | 34.800 | 34.800 | 2.220 |
| High resolution limit [Å] | 2.150 | 8.870 | 2.150 |
| Rmerge | 0.076 | 0.027 | 0.762 |
| Rmeas | 0.088 | 0.032 | 0.876 |
| Rpim | 0.044 | 0.016 | 0.427 |
| Total number of observations | 96518 | 1377 | 8363 |
| Number of reflections | 23897 | 366 | 2050 |
| <I/σ(I)> | 9.4 | 26.1 | 1.3 |
| Completeness [%] | 96.7 | 96.5 | 95.4 |
| Redundancy | 4 | 3.8 | 4.1 |
| CC(1/2) | 0.997 | 0.999 | 0.806 |
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 |
