5QLH
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure C4_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 | 117.364, 64.522, 74.692 |
Unit cell angles | 90.00, 125.87, 90.00 |
Refinement procedure
Resolution | 34.765 - 1.887 |
R-factor | 0.2313 |
Rwork | 0.231 |
R-free | 0.24920 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.295 |
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] | 34.770 | 34.770 | 1.930 |
High resolution limit [Å] | 1.880 | 9.040 | 1.880 |
Rmerge | 0.063 | 0.041 | 0.358 |
Rmeas | 0.072 | 0.048 | 0.412 |
Rpim | 0.035 | 0.024 | 0.202 |
Total number of observations | 146676 | 1093 | 8798 |
Number of reflections | 35826 | 312 | 2215 |
<I/σ(I)> | 8.5 | 16.4 | 2.2 |
Completeness [%] | 97.7 | 86.6 | 95 |
Redundancy | 4.1 | 3.5 | 4 |
CC(1/2) | 0.998 | 0.997 | 0.896 |
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 |