6WHD
Crystal structure of E.coli DsbA in complex with diaryl ether analogue 2
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 | 2016-11-10 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.770, 64.500, 74.210 |
| Unit cell angles | 90.00, 125.89, 90.00 |
Refinement procedure
| Resolution | 34.610 - 1.990 |
| R-factor | 0.1814 |
| Rwork | 0.179 |
| R-free | 0.22080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.909 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.290 | 53.290 | 2.040 |
| High resolution limit [Å] | 1.990 | 9.120 | 1.990 |
| Rmerge | 0.069 | 0.026 | 0.510 |
| Rmeas | 0.079 | 0.030 | 0.589 |
| Rpim | 0.040 | 0.015 | 0.292 |
| Total number of observations | 121459 | 1301 | 8612 |
| Number of reflections | 30747 | 342 | 2146 |
| <I/σ(I)> | 10.3 | 24.5 | 2.3 |
| Completeness [%] | 99.9 | 98.4 | 99.9 |
| Redundancy | 4 | 3.8 | 4 |
| CC(1/2) | 0.997 | 0.999 | 0.849 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 11-13% PEG8000, 5-7.5% glycerol, 1mM CuCl2, 100 mM sodium cacodylate |
