5U9U
De Novo Three-stranded Coiled Coil Peptide Containing a Tris-thiolate Site Engineered by D-Cysteine Ligands
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 32.327, 67.517, 69.034 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.520 - 1.690 |
| R-factor | 0.18 |
| Rwork | 0.179 |
| R-free | 0.19900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5k92 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.090 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.520 | 1.720 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.076 | 0.444 |
| Number of reflections | 17553 | |
| <I/σ(I)> | 8.6 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7.1 | 7.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | Peptide sample: 20 mg/mL peptide, 15 mM Zn(OAc)2 and 5 mM TRIS buffer pH 8.5 Crystallization well condition: 20% (w/v) PEG-8000 and 0.1 M HEPES pH 7.5 |
