8U1Y
E.coli DsbA in complex with 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 | 2019-09-16 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.724, 64.003, 74.333 |
| Unit cell angles | 90.00, 125.12, 90.00 |
Refinement procedure
| Resolution | 33.410 - 1.740 |
| R-factor | 0.1696 |
| Rwork | 0.168 |
| R-free | 0.20170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.077 |
| 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] | 48.450 | 1.770 |
| High resolution limit [Å] | 1.740 | 1.740 |
| Rmerge | 0.042 | 0.390 |
| Rmeas | 0.048 | 0.454 |
| Rpim | 0.025 | 0.229 |
| Total number of observations | 176616 | 8997 |
| Number of reflections | 46256 | 2369 |
| <I/σ(I)> | 15.5 | 3.1 |
| Completeness [%] | 99.2 | |
| Redundancy | 3.8 | 3.8 |
| CC(1/2) | 0.999 | 0.897 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 11-13% PEG 8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate |
