5QNJ
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_10)
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 | 2017-06-26 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.133, 63.931, 74.424 |
Unit cell angles | 90.00, 126.27, 90.00 |
Refinement procedure
Resolution | 33.019 - 1.863 |
R-factor | 0.2187 |
Rwork | 0.218 |
R-free | 0.24850 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.279 |
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] | 48.460 | 48.460 | 1.910 |
High resolution limit [Å] | 1.860 | 8.940 | 1.860 |
Rmerge | 0.060 | 0.022 | 0.811 |
Rmeas | 0.069 | 0.026 | 0.934 |
Rpim | 0.033 | 0.013 | 0.457 |
Total number of observations | 148392 | 1286 | 9017 |
Number of reflections | 36302 | 356 | 2249 |
<I/σ(I)> | 15.2 | 47 | 1.7 |
Completeness [%] | 98.6 | 98.5 | 94.9 |
Redundancy | 4.1 | 3.6 | 4 |
CC(1/2) | 0.999 | 0.998 | 0.691 |
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 |