5QNE
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H7_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 | 117.822, 63.901, 74.620 |
| Unit cell angles | 90.00, 125.74, 90.00 |
Refinement procedure
| Resolution | 31.951 - 2.394 |
| R-factor | 0.2274 |
| Rwork | 0.225 |
| R-free | 0.26580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.381 |
| 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] | 47.820 | 47.820 | 2.480 |
| High resolution limit [Å] | 2.390 | 8.940 | 2.390 |
| Rmerge | 0.088 | 0.033 | 0.731 |
| Rmeas | 0.102 | 0.038 | 0.841 |
| Rpim | 0.050 | 0.019 | 0.412 |
| Total number of observations | 73006 | 1328 | 6990 |
| Number of reflections | 17756 | 357 | 1739 |
| <I/σ(I)> | 8.8 | 24.4 | 1.4 |
| Completeness [%] | 98.7 | 96.9 | 93.1 |
| Redundancy | 4.1 | 3.7 | 4 |
| CC(1/2) | 0.997 | 0.998 | 0.747 |
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 |
