7S1C
Crystal structure of E.coli DsbA in complex with compound MIPS-0001897 (compound 1)
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 | 2009-07-31 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95438 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.199, 63.701, 74.257 |
| Unit cell angles | 90.00, 126.11, 90.00 |
Refinement procedure
| Resolution | 29.996 - 1.949 |
| R-factor | 0.1711 |
| Rwork | 0.167 |
| R-free | 0.20850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | DsbA wt |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.959 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1760) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.980 |
| High resolution limit [Å] | 1.949 | 5.290 | 1.950 |
| Rmerge | 0.053 | 0.044 | 0.396 |
| Number of reflections | 32047 | 1645 | 1586 |
| <I/σ(I)> | 14.9 | ||
| Completeness [%] | 99.9 | 98.9 | 100 |
| Redundancy | 3.7 | 3.6 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.2 | 293 | 11-13% PEG 8000, 5-7.5% glycerol, 1 mM CuCl2, 100 mM sodium cacodylate |
