5QKJ
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A3_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 | 117.508, 64.309, 74.245 |
| Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
| Resolution | 34.623 - 2.129 |
| R-factor | 0.2337 |
| Rwork | 0.232 |
| R-free | 0.27860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.295 |
| 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] | 34.620 | 34.620 | 2.190 |
| High resolution limit [Å] | 2.130 | 9.030 | 2.130 |
| Rmerge | 0.109 | 0.064 | 0.767 |
| Rmeas | 0.127 | 0.075 | 0.891 |
| Rpim | 0.064 | 0.038 | 0.446 |
| Total number of observations | 97664 | 1215 | 5680 |
| Number of reflections | 24466 | 336 | 1551 |
| <I/σ(I)> | 6 | 15 | 1.1 |
| Completeness [%] | 96.9 | 94 | 76.4 |
| Redundancy | 4 | 3.6 | 3.7 |
| CC(1/2) | 0.992 | 0.989 | 0.676 |
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 |
