5QNH
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure Phaux_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 | 117.491, 63.759, 74.808 |
Unit cell angles | 90.00, 126.19, 90.00 |
Refinement procedure
Resolution | 47.413 - 2.211 |
R-factor | 0.2236 |
Rwork | 0.221 |
R-free | 0.27090 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.311 |
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] | 34.760 | 34.760 | 2.210 |
High resolution limit [Å] | 2.140 | 9.100 | 2.140 |
Rmerge | 0.057 | 0.022 | 0.672 |
Rmeas | 0.066 | 0.026 | 0.769 |
Rpim | 0.032 | 0.013 | 0.370 |
Total number of observations | 103020 | 1302 | 8147 |
Number of reflections | 24603 | 348 | 1944 |
<I/σ(I)> | 11.8 | 35.7 | 1.5 |
Completeness [%] | 98.7 | 98 | 95.5 |
Redundancy | 4.2 | 3.7 | 4.2 |
CC(1/2) | 0.999 | 0.996 | 0.795 |
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 |