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 |