5QLT
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D12_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 | 117.071, 64.287, 74.304 |
| Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
| Resolution | 34.600 - 2.402 |
| R-factor | 0.2176 |
| Rwork | 0.215 |
| R-free | 0.26340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.487 |
| 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] | 47.400 | 47.400 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.990 | 2.400 |
| Rmerge | 0.087 | 0.027 | 0.729 |
| Rmeas | 0.100 | 0.031 | 0.835 |
| Rpim | 0.049 | 0.016 | 0.405 |
| Total number of observations | 70688 | 1319 | 6751 |
| Number of reflections | 17021 | 344 | 1645 |
| <I/σ(I)> | 9.5 | 31.7 | 1.3 |
| Completeness [%] | 97.1 | 96.8 | 89 |
| Redundancy | 4.2 | 3.8 | 4.1 |
| CC(1/2) | 0.996 | 0.994 | 0.781 |
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 |
