6PVY
E.coli DsbA in complex with benzofuran compound 26 ([6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic 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) | 0.95366 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 117.317, 63.895, 74.461 |
Unit cell angles | 90.00, 125.84, 90.00 |
Refinement procedure
Resolution | 34.630 - 1.740 |
R-factor | 0.1943 |
Rwork | 0.193 |
R-free | 0.22530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1fvk |
RMSD bond length | 0.004 |
RMSD bond angle | 0.612 |
Data reduction software | iMOSFLM (7.2.2) |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.450 | 48.450 | 1.770 |
High resolution limit [Å] | 1.740 | 9.020 | 1.740 |
Rmerge | 0.072 | 0.062 | 0.538 |
Rmeas | 0.084 | 0.074 | 0.643 |
Rpim | 0.043 | 0.039 | 0.348 |
Total number of observations | 161630 | 1043 | 7391 |
Number of reflections | 45582 | 307 | 2294 |
<I/σ(I)> | 6.6 | 10.3 | 1.4 |
Completeness [%] | 98.8 | 86.7 | 91.7 |
Redundancy | 3.5 | 3.4 | 3.2 |
CC(1/2) | 0.994 | 0.979 | 0.828 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 11-13% PEG8000, 5-7.5% glycerol, 1 mM copper(II) chloride, 100 mM sodium cacodylate |