5QNK
Group deposition of apo datasets for PANDDA analysis - Crystal Structure of apo EcDsbA after initial refinement (apo_dataset_11)
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 | 117.460, 62.900, 74.442 |
| Unit cell angles | 90.00, 126.47, 90.00 |
Refinement procedure
| Resolution | 34.215 - 1.898 |
| R-factor | 0.2064 |
| Rwork | 0.205 |
| R-free | 0.24260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.170 |
| 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 | 1.940 |
| High resolution limit [Å] | 1.890 | 9.090 | 1.890 |
| Rmerge | 0.119 | 0.031 | 0.768 |
| Rmeas | 0.136 | 0.036 | 0.882 |
| Rpim | 0.066 | 0.018 | 0.430 |
| Total number of observations | 143870 | 1237 | 8144 |
| Number of reflections | 34428 | 328 | 2047 |
| <I/σ(I)> | 10.7 | 35.2 | 1.8 |
| Completeness [%] | 99.1 | 96.1 | 93.4 |
| Redundancy | 4.2 | 3.8 | 4 |
| CC(1/2) | 0.996 | 0.999 | 0.670 |
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 |
