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 |