5QKI
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure A2_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 | 117.600, 64.449, 74.367 |
Unit cell angles | 90.00, 125.84, 90.00 |
Refinement procedure
Resolution | 37.122 - 2.304 |
R-factor | 0.2177 |
Rwork | 0.215 |
R-free | 0.28070 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.415 |
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] | 47.660 | 47.660 | 2.370 |
High resolution limit [Å] | 2.290 | 8.880 | 2.290 |
Rmerge | 0.071 | 0.018 | 0.672 |
Rmeas | 0.081 | 0.021 | 0.773 |
Rpim | 0.039 | 0.011 | 0.377 |
Total number of observations | 82558 | 1376 | 6128 |
Number of reflections | 19968 | 369 | 1554 |
<I/σ(I)> | 11.7 | 39.2 | 1.5 |
Completeness [%] | 97.9 | 98 | 79.3 |
Redundancy | 4.1 | 3.7 | 3.9 |
CC(1/2) | 0.999 | 0.999 | 0.791 |
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 |