5QLY
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D5_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 | 117.108, 64.565, 74.280 |
| Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
| Resolution | 34.642 - 2.175 |
| R-factor | 0.2238 |
| Rwork | 0.222 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.348 |
| 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] | 34.640 | 34.640 | 2.240 |
| High resolution limit [Å] | 2.170 | 8.960 | 2.170 |
| Rmerge | 0.064 | 0.030 | 0.599 |
| Rmeas | 0.074 | 0.035 | 0.689 |
| Rpim | 0.036 | 0.018 | 0.337 |
| Total number of observations | 95626 | 1274 | 6864 |
| Number of reflections | 23400 | 352 | 1786 |
| <I/σ(I)> | 10 | 26.4 | 1.5 |
| Completeness [%] | 98.4 | 96.8 | 86.7 |
| Redundancy | 4.1 | 3.6 | 3.8 |
| CC(1/2) | 0.998 | 0.998 | 0.791 |
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 |
