5QM8
Group deposition of library data - Crystal Structure of EcDsbA after initial refinement with no ligand modelled (structure E3_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 | 117.639, 64.249, 74.516 |
Unit cell angles | 90.00, 125.90, 90.00 |
Refinement procedure
Resolution | 32.125 - 1.959 |
R-factor | 0.2361 |
Rwork | 0.235 |
R-free | 0.29080 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.363 |
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] | 34.700 | 34.700 | 2.010 |
High resolution limit [Å] | 1.960 | 8.970 | 1.960 |
Rmerge | 0.039 | 0.014 | 0.663 |
Rmeas | 0.045 | 0.017 | 0.764 |
Rpim | 0.022 | 0.009 | 0.374 |
Total number of observations | 134351 | 1266 | 8966 |
Number of reflections | 32419 | 352 | 2201 |
<I/σ(I)> | 15.7 | 48.1 | 1.6 |
Completeness [%] | 99.7 | 96.5 | 96.4 |
Redundancy | 4.1 | 3.6 | 4.1 |
CC(1/2) | 1.000 | 1.000 | 0.853 |
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 |