4WEY
Crystal structure of E.Coli DsbA in complex with compound 17
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 | CCD |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.12820 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 123.886, 47.168, 62.240 |
| Unit cell angles | 90.00, 96.31, 90.00 |
Refinement procedure
| Resolution | 41.422 - 1.550 |
| R-factor | 0.1685 |
| Rwork | 0.167 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.189 |
| Data reduction software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.420 | 1.630 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.054 | 0.427 |
| Number of reflections | 51902 | |
| <I/σ(I)> | 12.8 | 2.6 |
| Completeness [%] | 99.6 | 99.3 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7 | 293 | 100-200 mM KBr, 28-33% PEG 2000 MME |
