5QNC
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H6_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 | 117.958, 63.868, 74.623 |
| Unit cell angles | 90.00, 125.60, 90.00 |
Refinement procedure
| Resolution | 33.427 - 2.140 |
| R-factor | 0.229 |
| Rwork | 0.227 |
| R-free | 0.27310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.272 |
| 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] | 47.950 | 47.950 | 2.190 |
| High resolution limit [Å] | 2.130 | 9.050 | 2.130 |
| Rmerge | 0.075 | 0.030 | 0.635 |
| Rmeas | 0.087 | 0.035 | 0.732 |
| Rpim | 0.042 | 0.017 | 0.358 |
| Total number of observations | 101833 | 1324 | 6805 |
| Number of reflections | 24769 | 348 | 1728 |
| <I/σ(I)> | 9.3 | 27.6 | 1.5 |
| Completeness [%] | 98.0 | 96.9 | 84.2 |
| Redundancy | 4.1 | 3.8 | 3.9 |
| CC(1/2) | 0.998 | 0.995 | 0.793 |
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 |
