5QNT
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_2)
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 | 117.254, 62.592, 74.354 |
| Unit cell angles | 90.00, 126.61, 90.00 |
Refinement procedure
| Resolution | 37.136 - 1.747 |
| R-factor | 0.2173 |
| Rwork | 0.217 |
| R-free | 0.23420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.148 |
| 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] | 47.860 | 47.860 | 1.780 |
| High resolution limit [Å] | 1.750 | 9.080 | 1.750 |
| Rmerge | 0.106 | 0.027 | 1.124 |
| Rmeas | 0.121 | 0.033 | 1.285 |
| Rpim | 0.058 | 0.018 | 0.615 |
| Total number of observations | 172034 | 1078 | 9004 |
| Number of reflections | 43659 | 318 | 2296 |
| <I/σ(I)> | 15.3 | 42.7 | 2.5 |
| Completeness [%] | 99.5 | 93.7 | 95.2 |
| Redundancy | 3.9 | 3.4 | 3.9 |
| CC(1/2) | 0.998 | 0.998 | 0.376 |
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 |
