8D11
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-5-amine
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) | 0.95365 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.015, 64.898, 74.365 |
| Unit cell angles | 90.00, 125.71, 90.00 |
Refinement procedure
| Resolution | 37.110 - 1.850 |
| R-factor | 0.1918 |
| Rwork | 0.191 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.083 |
| 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] | 48.850 | 1.720 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.089 | 1.408 |
| Rmeas | 0.105 | |
| Rpim | 0.056 | 0.927 |
| Number of reflections | 50848 | 2383 |
| <I/σ(I)> | 9.7 | 0.8 |
| Completeness [%] | 99.4 | 89.8 |
| Redundancy | 6.8 | 6 |
| CC(1/2) | 0.998 | 0.485 |
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 |
