5QMN
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F5_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 | 117.343, 63.988, 74.692 |
| Unit cell angles | 90.00, 125.85, 90.00 |
Refinement procedure
| Resolution | 34.690 - 1.976 |
| R-factor | 0.2325 |
| Rwork | 0.231 |
| R-free | 0.28100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.240 |
| 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] | 34.690 | 34.690 | 2.020 |
| High resolution limit [Å] | 1.980 | 9.060 | 1.980 |
| Rmerge | 0.046 | 0.021 | 0.576 |
| Rmeas | 0.053 | 0.025 | 0.662 |
| Rpim | 0.026 | 0.012 | 0.323 |
| Total number of observations | 127501 | 1223 | 8219 |
| Number of reflections | 31212 | 332 | 2054 |
| <I/σ(I)> | 12.2 | 33.3 | 1.6 |
| Completeness [%] | 98.9 | 93.5 | 91.9 |
| Redundancy | 4.1 | 3.7 | 4 |
| CC(1/2) | 0.999 | 0.997 | 0.840 |
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 |
