5QKT
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A9_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 | 117.148, 64.153, 74.580 |
| Unit cell angles | 90.00, 126.01, 90.00 |
Refinement procedure
| Resolution | 34.611 - 1.896 |
| R-factor | 0.2175 |
| Rwork | 0.216 |
| R-free | 0.25940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.208 |
| 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] | 47.380 | 47.380 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.090 | 1.900 |
| Rmerge | 0.053 | 0.017 | 0.987 |
| Rmeas | 0.061 | 0.020 | 1.138 |
| Rpim | 0.030 | 0.010 | 0.559 |
| Total number of observations | 145872 | 1273 | 8850 |
| Number of reflections | 35082 | 341 | 2194 |
| <I/σ(I)> | 12.8 | 43.9 | 1.1 |
| Completeness [%] | 98.7 | 97.2 | 95.8 |
| Redundancy | 4.2 | 3.7 | 4 |
| CC(1/2) | 0.999 | 0.999 | 0.643 |
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 |
