5QNI
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_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 | 2017-06-26 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.500, 62.666, 74.462 |
| Unit cell angles | 90.00, 126.58, 90.00 |
Refinement procedure
| Resolution | 33.123 - 1.967 |
| R-factor | 0.2164 |
| Rwork | 0.215 |
| R-free | 0.25720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.188 |
| 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] | 47.920 | 47.920 | 2.010 |
| High resolution limit [Å] | 1.970 | 9.010 | 1.970 |
| Rmerge | 0.130 | 0.027 | 0.721 |
| Rmeas | 0.149 | 0.032 | 0.827 |
| Rpim | 0.072 | 0.016 | 0.402 |
| Total number of observations | 128499 | 1232 | 8613 |
| Number of reflections | 30934 | 342 | 2125 |
| <I/σ(I)> | 11 | 38.2 | 2 |
| Completeness [%] | 99.7 | 98 | 97.1 |
| Redundancy | 4.2 | 3.6 | 4.1 |
| CC(1/2) | 0.995 | 0.999 | 0.684 |
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 |
