5QN2
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure G6_1)
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 | 2018-04-18 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 118.012, 64.157, 74.414 |
Unit cell angles | 90.00, 125.94, 90.00 |
Refinement procedure
Resolution | 37.153 - 2.300 |
R-factor | 0.2386 |
Rwork | 0.236 |
R-free | 0.30210 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.352 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.150 | 37.150 | 2.380 |
High resolution limit [Å] | 2.300 | 8.900 | 2.300 |
Rmerge | 0.070 | 0.021 | 0.676 |
Rmeas | 0.081 | 0.025 | 0.777 |
Rpim | 0.039 | 0.013 | 0.379 |
Total number of observations | 83174 | 1365 | 7756 |
Number of reflections | 20081 | 357 | 1903 |
<I/σ(I)> | 11.1 | 37 | 1.5 |
Completeness [%] | 99.5 | 96.8 | 96.8 |
Redundancy | 4.1 | 3.8 | 4.1 |
CC(1/2) | 0.998 | 0.997 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 11-13% PEG 8000 5-7.5% GLYCEROL 1 MM CUCL2 100 MM SODIUM CACODYLATE |