6PIQ
Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9)
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 | 2018-04-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.979, 64.426, 74.434 |
| Unit cell angles | 90.00, 125.87, 90.00 |
Refinement procedure
| Resolution | 47.800 - 2.100 |
| R-factor | 0.2162 |
| Rwork | 0.214 |
| R-free | 0.26710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.549 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.800 | 2.060 |
| High resolution limit [Å] | 2.010 | 2.010 |
| Rmerge | 0.043 | 0.585 |
| Rmeas | 0.058 | 0.778 |
| Rpim | 0.038 | 0.509 |
| Number of reflections | 30049 | 2187 |
| <I/σ(I)> | 12.1 | 1.3 |
| Completeness [%] | 98.9 | 98 |
| Redundancy | 4.1 | 4.1 |
| CC(1/2) | 0.999 | 0.822 |
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 |
