5QNL
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_12)
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 | 116.872, 63.261, 74.060 |
| Unit cell angles | 90.00, 126.44, 90.00 |
Refinement procedure
| Resolution | 36.985 - 1.752 |
| R-factor | 0.2091 |
| Rwork | 0.209 |
| R-free | 0.22690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.171 |
| 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] | 48.080 | 48.080 | 1.790 |
| High resolution limit [Å] | 1.750 | 9.100 | 1.750 |
| Rmerge | 0.082 | 0.034 | 0.714 |
| Rmeas | 0.094 | 0.040 | 0.825 |
| Rpim | 0.046 | 0.022 | 0.407 |
| Total number of observations | 179995 | 1223 | 8714 |
| Number of reflections | 43247 | 327 | 2206 |
| <I/σ(I)> | 12.5 | 35.4 | 1.8 |
| Completeness [%] | 98.8 | 96.7 | 93.1 |
| Redundancy | 4.2 | 3.7 | 4 |
| CC(1/2) | 0.996 | 0.951 | 0.680 |
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 |
