5QNX
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_23)
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 | 2018-04-28 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.95370 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 116.957, 64.320, 74.739 |
Unit cell angles | 90.00, 126.06, 90.00 |
Refinement procedure
Resolution | 34.637 - 1.677 |
R-factor | 0.2292 |
Rwork | 0.229 |
R-free | 0.26870 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.199 |
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] | 47.280 | 47.280 | 1.700 |
High resolution limit [Å] | 1.670 | 9.020 | 1.670 |
Rmerge | 0.048 | 0.028 | 0.698 |
Rmeas | 0.056 | 0.033 | 0.804 |
Rpim | 0.027 | 0.016 | 0.396 |
Total number of observations | 210393 | 1288 | 9804 |
Number of reflections | 51238 | 346 | 2485 |
<I/σ(I)> | 11.7 | 30.4 | 1.4 |
Completeness [%] | 99.2 | 96.6 | 93.8 |
Redundancy | 4.1 | 3.7 | 3.9 |
CC(1/2) | 0.999 | 0.998 | 0.822 |
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 |