5QKN
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A5_2)
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 | 117.608, 64.827, 74.131 |
| Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
| Resolution | 34.688 - 1.896 |
| R-factor | 0.2301 |
| Rwork | 0.230 |
| R-free | 0.24280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.224 |
| 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] | 34.690 | 34.690 | 1.940 |
| High resolution limit [Å] | 1.890 | 9.090 | 1.890 |
| Rmerge | 0.054 | 0.023 | 0.729 |
| Rmeas | 0.062 | 0.026 | 0.839 |
| Rpim | 0.030 | 0.013 | 0.411 |
| Total number of observations | 145587 | 1301 | 8656 |
| Number of reflections | 35352 | 345 | 2145 |
| <I/σ(I)> | 10.5 | 29.9 | 1.2 |
| Completeness [%] | 98.3 | 97.4 | 94.3 |
| Redundancy | 4.1 | 3.8 | 4 |
| CC(1/2) | 0.999 | 0.999 | 0.768 |
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 |
