5QNM
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_13)
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 | 116.575, 63.172, 73.977 |
| Unit cell angles | 90.00, 126.60, 90.00 |
Refinement procedure
| Resolution | 36.946 - 1.863 |
| R-factor | 0.2195 |
| Rwork | 0.218 |
| R-free | 0.24850 |
| 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] | 48.020 | 48.020 | 1.900 |
| High resolution limit [Å] | 1.860 | 9.120 | 1.860 |
| Rmerge | 0.085 | 0.031 | 0.933 |
| Rmeas | 0.097 | 0.036 | 1.076 |
| Rpim | 0.048 | 0.018 | 0.530 |
| Total number of observations | 147503 | 1189 | 8390 |
| Number of reflections | 36000 | 332 | 2117 |
| <I/σ(I)> | 11.9 | 37.1 | 1.4 |
| Completeness [%] | 99.3 | 98 | 94.8 |
| Redundancy | 4.1 | 3.6 | 4 |
| CC(1/2) | 0.998 | 0.998 | 0.636 |
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 |
