5QM1
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure D8_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 | 117.327, 64.466, 74.577 |
Unit cell angles | 90.00, 125.97, 90.00 |
Refinement procedure
Resolution | 34.689 - 1.959 |
R-factor | 0.2314 |
Rwork | 0.230 |
R-free | 0.28250 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.343 |
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] | 34.690 | 34.690 | 2.010 |
High resolution limit [Å] | 1.960 | 8.980 | 1.960 |
Rmerge | 0.048 | 0.020 | 0.693 |
Rmeas | 0.055 | 0.023 | 0.798 |
Rpim | 0.027 | 0.012 | 0.392 |
Total number of observations | 133331 | 1297 | 8719 |
Number of reflections | 32308 | 352 | 2148 |
<I/σ(I)> | 12.1 | 34 | 1.4 |
Completeness [%] | 99.4 | 97 | 94.5 |
Redundancy | 4.1 | 3.7 | 4.1 |
CC(1/2) | 0.999 | 0.999 | 0.790 |
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 |