5QN9
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure H3_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 | 117.710, 64.264, 74.465 |
| Unit cell angles | 90.00, 125.76, 90.00 |
Refinement procedure
| Resolution | 34.752 - 1.938 |
| R-factor | 0.2335 |
| Rwork | 0.232 |
| R-free | 0.28420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.312 |
| 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] | 34.750 | 34.750 | 1.980 |
| High resolution limit [Å] | 1.940 | 9.090 | 1.940 |
| Rmerge | 0.048 | 0.020 | 0.653 |
| Rmeas | 0.055 | 0.024 | 0.746 |
| Rpim | 0.027 | 0.012 | 0.360 |
| Total number of observations | 138193 | 1277 | 8739 |
| Number of reflections | 32812 | 338 | 2087 |
| <I/σ(I)> | 12.6 | 35.9 | 1.5 |
| Completeness [%] | 97.7 | 96 | 93.6 |
| Redundancy | 4.2 | 3.8 | 4.2 |
| CC(1/2) | 0.999 | 0.999 | 0.820 |
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 |
