6XSQ
Crystal structure of E.coli DsbA in complex with 2-(6-(3-methoxyphenyl)-2-(4-methoxyphenyl)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 | 2016-12-06 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.470, 63.640, 74.340 |
| Unit cell angles | 90.00, 125.29, 90.00 |
Refinement procedure
| Resolution | 31.820 - 2.300 |
| R-factor | 0.1931 |
| Rwork | 0.190 |
| R-free | 0.23820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.027 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 31.820 | 31.820 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.068 | 0.024 | 0.325 |
| Rmeas | 0.079 | 0.028 | 0.375 |
| Rpim | 0.039 | 0.014 | 0.185 |
| Total number of observations | 80485 | 1251 | 8016 |
| Number of reflections | 20016 | 355 | 1967 |
| <I/σ(I)> | 14.3 | 30.7 | 4 |
| Completeness [%] | 99.9 | 97 | 100 |
| Redundancy | 4 | 3.5 | 4.1 |
| CC(1/2) | 0.997 | 0.999 | 0.910 |
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 |
