6XT3
Crystal structure of E.coli DsbA in complex with 3-(3-(carboxymethyl)-6-(3-methoxyphenyl)benzofuran-2-yl)benzoic 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 | 118.110, 63.360, 74.694 |
| Unit cell angles | 90.00, 125.62, 90.00 |
Refinement procedure
| Resolution | 34.740 - 1.990 |
| R-factor | 0.2043 |
| Rwork | 0.203 |
| R-free | 0.23170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fvk |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.364 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 37.280 | 37.280 | 2.040 |
| High resolution limit [Å] | 1.990 | 9.100 | 1.990 |
| Rmerge | 0.072 | 0.028 | 0.891 |
| Rmeas | 0.082 | 0.033 | 1.030 |
| Rpim | 0.040 | 0.017 | 0.510 |
| Total number of observations | 128817 | 1232 | 8649 |
| Number of reflections | 31068 | 344 | 2182 |
| <I/σ(I)> | 13.6 | 44.6 | 1.2 |
| Completeness [%] | 99.9 | 98.1 | 99.7 |
| Redundancy | 4.1 | 3.6 | 4 |
| CC(1/2) | 0.998 | 0.998 | 0.622 |
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 |
