5QO7
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_37)
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 | 2018-03-25 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 116.686, 64.567, 74.699 |
| Unit cell angles | 90.00, 126.03, 90.00 |
Refinement procedure
| Resolution | 31.076 - 1.968 |
| R-factor | 0.2291 |
| Rwork | 0.228 |
| R-free | 0.28290 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.248 |
| 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] | 48.810 | 48.810 | 2.020 |
| High resolution limit [Å] | 1.970 | 9.010 | 1.970 |
| Rmerge | 0.097 | 0.068 | 0.662 |
| Rmeas | 0.113 | 0.080 | 0.776 |
| Rpim | 0.057 | 0.041 | 0.399 |
| Total number of observations | 118966 | 1284 | 7622 |
| Number of reflections | 31779 | 355 | 2113 |
| <I/σ(I)> | 6 | 14.1 | 1.2 |
| Completeness [%] | 99.2 | 98.6 | 92.3 |
| Redundancy | 3.7 | 3.6 | 3.6 |
| CC(1/2) | 0.992 | 0.990 | 0.748 |
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 |
