6PDH
Crystal Structure of EcDsbA in a complex with purified pyrazole 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-07-12 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95373 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 119.214, 50.295, 91.980 |
Unit cell angles | 90.00, 118.11, 90.00 |
Refinement procedure
Resolution | 36.890 - 1.960 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dsb |
RMSD bond length | 0.006 |
RMSD bond angle | 0.758 |
Data reduction software | XDS |
Data scaling software | Aimless (1.11.12) |
Phasing software | PHASER (2.8.2) |
Refinement software | PHENIX (1.14_3211) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.370 | 1.930 |
High resolution limit [Å] | 1.890 | 1.890 |
Rmerge | 0.080 | 0.491 |
Rmeas | 0.094 | 0.610 |
Rpim | 0.050 | 0.356 |
Number of reflections | 37141 | 1035 |
<I/σ(I)> | 10.2 | 1 |
Completeness [%] | 96.0 | 41.9 |
Redundancy | 6.6 | 3.1 |
CC(1/2) | 0.997 | 0.856 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 25-35 % PEG MME 2000, 100-300 mM KBr |