5QKR
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A7_2)
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 | 117.820, 64.337, 74.552 |
Unit cell angles | 90.00, 125.77, 90.00 |
Refinement procedure
Resolution | 34.785 - 2.502 |
R-factor | 0.2239 |
Rwork | 0.220 |
R-free | 0.28020 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.554 |
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] | 47.800 | 47.800 | 2.600 |
High resolution limit [Å] | 2.500 | 9.010 | 2.500 |
Rmerge | 0.080 | 0.023 | 0.653 |
Rmeas | 0.092 | 0.027 | 0.750 |
Rpim | 0.045 | 0.014 | 0.364 |
Total number of observations | 64706 | 1310 | 6936 |
Number of reflections | 15704 | 353 | 1691 |
<I/σ(I)> | 10.4 | 31.9 | 1.5 |
Completeness [%] | 99.2 | 97.4 | 95 |
Redundancy | 4.1 | 3.7 | 4.1 |
CC(1/2) | 0.998 | 0.999 | 0.780 |
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 |