5QKH
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_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 | 117.334, 64.448, 74.224 |
| Unit cell angles | 90.00, 125.81, 90.00 |
Refinement procedure
| Resolution | 37.049 - 2.654 |
| R-factor | 0.2177 |
| Rwork | 0.213 |
| R-free | 0.27640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.473 |
| 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] | 47.570 | 47.570 | 2.770 |
| High resolution limit [Å] | 2.640 | 8.770 | 2.640 |
| Rmerge | 0.092 | 0.020 | 0.686 |
| Rmeas | 0.105 | 0.023 | 0.790 |
| Rpim | 0.052 | 0.012 | 0.387 |
| Total number of observations | 54293 | 1431 | 6497 |
| Number of reflections | 13111 | 383 | 1576 |
| <I/σ(I)> | 10.2 | 34.3 | 1.6 |
| Completeness [%] | 98.5 | 98.7 | 89.8 |
| Redundancy | 4.1 | 3.7 | 4.1 |
| CC(1/2) | 0.997 | 0.999 | 0.740 |
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 |
