7L7C
Crystal Structure of EcDsbA in a complex with 2-(6-(3-Methoxyphenyl)benzofuran-3-yl)acetic acid
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 | 2014-06-17 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.317, 63.808, 74.073 |
| Unit cell angles | 90.00, 125.02, 90.00 |
Refinement procedure
| Resolution | 34.860 - 1.800 |
| R-factor | 0.1671 |
| Rwork | 0.166 |
| R-free | 0.19620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.270 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.940 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.076 | 0.703 |
| Rmeas | 0.087 | 0.807 |
| Rpim | 0.042 | 0.392 |
| Number of reflections | 41619 | 6027 |
| <I/σ(I)> | 13.1 | 2.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.2 | 4.2 |
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 |
