5QMD
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E9_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 | 117.603, 64.625, 74.361 |
| Unit cell angles | 90.00, 125.80, 90.00 |
Refinement procedure
| Resolution | 34.760 - 1.972 |
| R-factor | 0.2357 |
| Rwork | 0.234 |
| R-free | 0.28840 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.365 |
| 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] | 34.760 | 34.760 | 2.020 |
| High resolution limit [Å] | 1.970 | 9.030 | 1.970 |
| Rmerge | 0.059 | 0.031 | 0.563 |
| Rmeas | 0.068 | 0.036 | 0.651 |
| Rpim | 0.033 | 0.018 | 0.321 |
| Total number of observations | 127781 | 1187 | 7596 |
| Number of reflections | 31343 | 325 | 1954 |
| <I/σ(I)> | 9.2 | 21 | 1.3 |
| Completeness [%] | 97.8 | 91.1 | 86.6 |
| Redundancy | 4.1 | 3.7 | 3.9 |
| CC(1/2) | 0.998 | 0.998 | 0.837 |
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 |
