5QKU
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure B1_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 | 117.827, 64.717, 74.422 |
| Unit cell angles | 90.00, 125.76, 90.00 |
Refinement procedure
| Resolution | 37.148 - 2.306 |
| R-factor | 0.2416 |
| Rwork | 0.239 |
| R-free | 0.30240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.450 |
| 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] | 37.150 | 37.150 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.068 | 0.027 | 0.630 |
| Rmeas | 0.078 | 0.032 | 0.725 |
| Rpim | 0.039 | 0.017 | 0.356 |
| Total number of observations | 83011 | 1287 | 7882 |
| Number of reflections | 20120 | 361 | 1917 |
| <I/σ(I)> | 12.4 | 32.2 | 1.9 |
| Completeness [%] | 99.0 | 95.8 | 97.6 |
| Redundancy | 4.1 | 3.6 | 4.1 |
| CC(1/2) | 0.998 | 0.998 | 0.850 |
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 |
