8CXD
Crystal Structure of EcDsbA in a complex with phenylmethanol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-09-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.725, 62.577, 74.722 |
| Unit cell angles | 90.00, 126.35, 90.00 |
Refinement procedure
| Resolution | 33.160 - 1.800 |
| R-factor | 0.1756 |
| Rwork | 0.175 |
| R-free | 0.20010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.778 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.950 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.085 | 1.352 |
| Rmeas | 0.101 | |
| Rpim | 0.053 | 0.932 |
| Number of reflections | 50152 | 1792 |
| <I/σ(I)> | 8.6 | |
| Completeness [%] | 98.3 | 68.9 |
| Redundancy | 6.8 | 5.2 |
| CC(1/2) | 0.999 | 0.394 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293.15 | 11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2 |
