5K92
Crystal Structure of an apo Tris-thiolate Binding Site in a de novo Three Stranded Coiled Coil Peptide
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 | 2014-03-27 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 77.574, 29.409, 44.353 |
| Unit cell angles | 90.00, 118.78, 90.00 |
Refinement procedure
| Resolution | 38.870 - 1.420 |
| R-factor | 0.196 |
| Rwork | 0.195 |
| R-free | 0.23000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ljm |
| 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-TNT (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.440 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.060 | 0.433 |
| Number of reflections | 16550 | |
| <I/σ(I)> | 10.7 | |
| Completeness [%] | 98.2 | 97.6 |
| Redundancy | 5.4 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | PEG-400, Sodium acetate buffer |
