5QM6
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E12_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 | 117.482, 64.224, 74.439 |
| Unit cell angles | 90.00, 125.95, 90.00 |
Refinement procedure
| Resolution | 47.555 - 2.298 |
| R-factor | 0.2226 |
| Rwork | 0.219 |
| R-free | 0.29090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.403 |
| 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] | 47.550 | 47.550 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.890 | 2.300 |
| Rmerge | 0.104 | 0.034 | 0.778 |
| Rmeas | 0.120 | 0.039 | 0.897 |
| Rpim | 0.059 | 0.020 | 0.441 |
| Total number of observations | 81510 | 1342 | 7667 |
| Number of reflections | 19884 | 362 | 1881 |
| <I/σ(I)> | 7.6 | 23.4 | 1.3 |
| Completeness [%] | 98.5 | 96.9 | 96.4 |
| Redundancy | 4.1 | 3.7 | 4.1 |
| CC(1/2) | 0.996 | 0.997 | 0.685 |
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 |
