6PVZ
E.coli DsbA in complex with benzofuran compound 28 ((6-benzyl-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 | 2016-11-04 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95370 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.590, 63.430, 74.231 |
| Unit cell angles | 90.00, 125.02, 90.00 |
Refinement procedure
| Resolution | 28.728 - 1.990 |
| R-factor | 0.1681 |
| Rwork | 0.166 |
| R-free | 0.20040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.569 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.730 | 28.730 | 2.040 |
| High resolution limit [Å] | 1.990 | 9.100 | 1.990 |
| Rmerge | 0.057 | 0.022 | 0.297 |
| Rmeas | 0.065 | 0.026 | 0.347 |
| Rpim | 0.032 | 0.013 | 0.177 |
| Total number of observations | 122486 | 1143 | 8081 |
| Number of reflections | 30860 | 325 | 2188 |
| <I/σ(I)> | 15.9 | 36.5 | 4.2 |
| Completeness [%] | 99.5 | 95.1 | 98.8 |
| Redundancy | 4 | 3.5 | 3.7 |
| CC(1/2) | 0.999 | 0.999 | 0.915 |
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 |
