8D12
Crystal Structure of EcDsbA in a complex with 1-methyl-1H-pyrazol-4-amine
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 | 2019-09-24 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95365 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 115.777, 64.725, 75.052 |
Unit cell angles | 90.00, 126.21, 90.00 |
Refinement procedure
Resolution | 32.360 - 1.600 |
R-factor | 0.1844 |
Rwork | 0.184 |
R-free | 0.20040 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fvk |
RMSD bond length | 0.008 |
RMSD bond angle | 0.945 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19_4092) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.960 | 1.500 |
High resolution limit [Å] | 1.470 | 1.470 |
Rmerge | 0.049 | 0.793 |
Rmeas | 0.058 | 0.933 |
Rpim | 0.031 | 0.488 |
Number of reflections | 73888 | 3239 |
<I/σ(I)> | 12.9 | 1.3 |
Completeness [%] | 97.5 | 87.4 |
Redundancy | 7 | 6.6 |
CC(1/2) | 0.999 | 0.749 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293.15 | 11-13 % PEG 8000, 5-7.5% GLYCEROL, 100MM NA CACODYLATE PH6.1, 1MM CuCl2 |