8CZN
Crystal Structure of EcDsbA in a complex with 1H-pyrrole-3-carboxylic acid
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 | 118.439, 63.190, 75.668 |
| Unit cell angles | 90.00, 124.02, 90.00 |
Refinement procedure
| Resolution | 31.600 - 1.700 |
| R-factor | 0.1922 |
| Rwork | 0.192 |
| R-free | 0.21510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.870 |
| 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] | 48.140 | 1.610 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.084 | 1.726 |
| Rmeas | 0.100 | |
| Rpim | 0.053 | 0.821 |
| Number of reflections | 62171 | 2545 |
| <I/σ(I)> | 10.6 | 0.8 |
| Completeness [%] | 99.1 | 82.5 |
| Redundancy | 6.7 | 5.9 |
| CC(1/2) | 0.999 | 0.369 |
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 |
