5QMM
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F4_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 | 117.933, 63.557, 74.693 |
| Unit cell angles | 90.00, 125.89, 90.00 |
Refinement procedure
| Resolution | 34.648 - 1.961 |
| R-factor | 0.2224 |
| Rwork | 0.221 |
| R-free | 0.27380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.197 |
| 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] | 47.770 | 47.770 | 2.010 |
| High resolution limit [Å] | 1.960 | 8.980 | 1.960 |
| Rmerge | 0.069 | 0.033 | 0.741 |
| Rmeas | 0.080 | 0.038 | 0.853 |
| Rpim | 0.039 | 0.019 | 0.419 |
| Total number of observations | 130414 | 1309 | 8658 |
| Number of reflections | 31847 | 349 | 2153 |
| <I/σ(I)> | 8.4 | 21.9 | 1.3 |
| Completeness [%] | 98.6 | 95.6 | 95.9 |
| Redundancy | 4.1 | 3.8 | 4 |
| CC(1/2) | 0.998 | 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 |
