8D12
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-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 | 115.777, 64.725, 75.052 |
| Unit cell angles | 90.00, 126.21, 90.00 |
Refinement procedure
| Resolution | 32.360 - 1.600 |
| R-factor | 0.1844 |
| Rwork | 0.184 |
| R-free | 0.20040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.945 |
| 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] | 48.960 | 1.500 |
| High resolution limit [Å] | 1.470 | 1.470 |
| Rmerge | 0.049 | 0.793 |
| Rmeas | 0.058 | 0.933 |
| Rpim | 0.031 | 0.488 |
| Number of reflections | 73888 | 3239 |
| <I/σ(I)> | 12.9 | 1.3 |
| Completeness [%] | 97.5 | 87.4 |
| Redundancy | 7 | 6.6 |
| CC(1/2) | 0.999 | 0.749 |
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 |
