5QLP
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D1_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 | 117.592, 64.429, 74.475 |
| Unit cell angles | 90.00, 125.88, 90.00 |
Refinement procedure
| Resolution | 34.721 - 2.521 |
| R-factor | 0.2467 |
| Rwork | 0.243 |
| R-free | 0.29560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.611 |
| 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] | 34.720 | 34.720 | 2.610 |
| High resolution limit [Å] | 2.510 | 9.060 | 2.510 |
| Rmerge | 0.143 | 0.039 | 0.911 |
| Rmeas | 0.167 | 0.046 | 1.048 |
| Rpim | 0.085 | 0.024 | 0.511 |
| Total number of observations | 57131 | 1169 | 6289 |
| Number of reflections | 15126 | 347 | 1578 |
| <I/σ(I)> | 8.6 | 22.7 | 1.7 |
| Completeness [%] | 97.3 | 97.2 | 90.6 |
| Redundancy | 3.8 | 3.4 | 4 |
| CC(1/2) | 0.985 | 0.997 | 0.570 |
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 |
