7TTV
E.coli DsbA in complex with 4-phenyl-2-(3-phenylpropyl)thiazole-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 | 2016-08-03 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.450, 63.740, 74.280 |
| Unit cell angles | 90.00, 125.87, 90.00 |
Refinement procedure
| Resolution | 37.080 - 1.990 |
| R-factor | 0.1828 |
| Rwork | 0.181 |
| R-free | 0.22710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 60.193 | 37.079 | 2.090 |
| High resolution limit [Å] | 1.986 | 6.280 | 1.990 |
| Rmerge | 0.032 | 0.556 | |
| Rmeas | 0.101 | 0.037 | 0.642 |
| Rpim | 0.050 | 0.019 | 0.316 |
| Total number of observations | 125514 | 3861 | 17905 |
| Number of reflections | 30753 | 1019 | 4448 |
| <I/σ(I)> | 11.5 | 28.1 | 2.4 |
| Completeness [%] | 99.7 | 99.1 | 99 |
| Redundancy | 4.1 | 3.8 | 4 |
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 |
