8U59
EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and N-(4-(thiophen-3-yl)benzyl)cyclohexanamine
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 | 2019-11-26 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.518, 64.655, 74.441 |
| Unit cell angles | 90.00, 125.83, 90.00 |
Refinement procedure
| Resolution | 48.760 - 1.770 |
| R-factor | 0.1867 |
| Rwork | 0.185 |
| R-free | 0.22150 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.065 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.760 | 1.800 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.041 | 0.865 |
| Rmeas | 0.048 | 1.002 |
| Rpim | 0.024 | 0.500 |
| Total number of observations | 165799 | 8707 |
| Number of reflections | 43287 | 2289 |
| <I/σ(I)> | 16.4 | 1.5 |
| Completeness [%] | 99.4 | |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.999 | 0.640 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293 | 11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate |
