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 |
