7S1F
Crystal structure of E.coli DsbA in complex with compound MIPS-0001886 (compound 38)
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 | 2011-12-02 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.953690 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.131, 63.985, 74.333 |
Unit cell angles | 90.00, 126.10, 90.00 |
Refinement procedure
Resolution | 56.493 - 1.760 |
R-factor | 0.1632 |
Rwork | 0.161 |
R-free | 0.20140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | DsbA wt |
RMSD bond length | 0.012 |
RMSD bond angle | 1.247 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER (2.3.0) |
Refinement software | PHENIX (dev_1760) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.060 | 1.760 |
High resolution limit [Å] | 1.510 | 1.510 |
Rmerge | 0.397 | |
Rmeas | 0.049 | |
Rpim | 0.025 | 0.229 |
Total number of observations | 169127 | |
Number of reflections | 43413 | 6326 |
<I/σ(I)> | 20.3 | 2 |
Completeness [%] | 99.3 | 99.8 |
Redundancy | 3.9 | 3.9 |
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 |