7S1L
Crystal structure of E.coli DsbA in complex with compound MIPS-0001896 (compound 72)
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 | 2011-12-01 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.953690 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.208, 63.944, 74.668 |
| Unit cell angles | 90.00, 126.39, 90.00 |
Refinement procedure
| Resolution | 34.368 - 1.623 |
| R-factor | 0.1624 |
| Rwork | 0.161 |
| R-free | 0.18990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | DsbA wt |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.534 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER (2.3.0) |
| Refinement software | PHENIX (dev_1760) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 37.260 | 1.670 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.055 | 0.584 |
| Number of reflections | 55151 | 4013 |
| <I/σ(I)> | 15.6 | 2.2 |
| Completeness [%] | 99.0 | |
| Redundancy | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.2 | 293 | 11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate |
