5QO0
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_26)
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 | 117.333, 64.194, 74.675 |
| Unit cell angles | 90.00, 125.98, 90.00 |
Refinement procedure
| Resolution | 34.664 - 1.832 |
| R-factor | 0.2344 |
| Rwork | 0.233 |
| R-free | 0.28410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.250 |
| 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] | 47.470 | 47.470 | 1.870 |
| High resolution limit [Å] | 1.830 | 8.970 | 1.830 |
| Rmerge | 0.030 | 0.020 | 0.410 |
| Rmeas | 0.035 | 0.024 | 0.471 |
| Rpim | 0.017 | 0.013 | 0.229 |
| Total number of observations | 162570 | 1088 | 9372 |
| Number of reflections | 39463 | 316 | 2333 |
| <I/σ(I)> | 17.9 | 41.5 | 2.2 |
| Completeness [%] | 99.5 | 88.3 | 96.8 |
| Redundancy | 4.1 | 3.4 | 4 |
| CC(1/2) | 1.000 | 0.996 | 0.923 |
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 |
