5QML
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure F3_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 | 117.079, 64.674, 74.309 |
| Unit cell angles | 90.00, 125.73, 90.00 |
Refinement procedure
| Resolution | 34.745 - 2.195 |
| R-factor | 0.2341 |
| Rwork | 0.232 |
| R-free | 0.28830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.500 |
| 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] | 47.520 | 47.520 | 2.260 |
| High resolution limit [Å] | 2.190 | 9.040 | 2.190 |
| Rmerge | 0.062 | 0.027 | 0.358 |
| Rmeas | 0.072 | 0.032 | 0.412 |
| Rpim | 0.035 | 0.016 | 0.202 |
| Total number of observations | 94051 | 1278 | 7644 |
| Number of reflections | 22933 | 346 | 1904 |
| <I/σ(I)> | 10.2 | 26.4 | 2.6 |
| Completeness [%] | 98.6 | 96.6 | 94.7 |
| Redundancy | 4.1 | 3.7 | 4 |
| CC(1/2) | 0.998 | 0.998 | 0.871 |
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 |
