8DN0
E.coli DsbA in complex with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide
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 | 2018-03-01 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.840, 65.500, 74.890 |
Unit cell angles | 90.00, 125.98, 90.00 |
Refinement procedure
Resolution | 37.326 - 1.570 |
R-factor | 0.1725 |
Rwork | 0.171 |
R-free | 0.19430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fvk |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHASER |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 53.540 | 53.540 | 1.290 |
High resolution limit [Å] | 1.260 | 6.920 | 1.260 |
Rmerge | 0.114 | 0.048 | 1.025 |
Rmeas | 0.133 | 0.056 | 1.207 |
Rpim | 0.068 | 0.029 | 0.626 |
Total number of observations | 442863 | 2810 | 21782 |
Number of reflections | 119812 | 778 | 5893 |
<I/σ(I)> | 4.9 | 19.9 | 1.4 |
Completeness [%] | 99.9 | 99.7 | 99.9 |
Redundancy | 3.7 | 3.6 | 3.7 |
CC(1/2) | 0.995 | 0.994 | 0.122 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate |