8UBQ
EcDsbA soaked with N-(2-fluorophenyl)-5-methylisoxazole-3-carboxamide and 2-benzyl-4-phenylthiazole-5-carboxylic acid
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 | 2019-03-23 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 115.971, 64.760, 74.842 |
| Unit cell angles | 90.00, 125.93, 90.00 |
Refinement procedure
| Resolution | 33.101 - 2.001 |
| R-factor | 0.1816 |
| Rwork | 0.179 |
| R-free | 0.22280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.834 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.920 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.035 | 0.079 |
| Rmeas | 0.040 | 0.091 |
| Rpim | 0.018 | 0.045 |
| Total number of observations | 129569 | 7966 |
| Number of reflections | 30063 | 2030 |
| <I/σ(I)> | 24.7 | 12.1 |
| Completeness [%] | 98.9 | |
| Redundancy | 4.3 | 3.9 |
| CC(1/2) | 0.999 | 0.991 |
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 |
