6EGL
Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing a D-Leu in the Second Coordination Sphere of a Non-metalated Tris-thiolate Binding Site
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 | H 3 2 |
| Unit cell lengths | 38.213, 38.213, 140.655 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 9.280 - 1.400 |
| R-factor | 0.177 |
| Rwork | 0.177 |
| R-free | 0.18400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ljm |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.260 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | BUSTER-TNT (2.10.2) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.400 |
| High resolution limit [Å] | 1.380 | 3.750 | 1.380 |
| Rmerge | 0.063 | 0.054 | 0.531 |
| Rmeas | 0.066 | 0.058 | 0.558 |
| Rpim | 0.021 | 0.020 | 0.173 |
| Total number of observations | 88359 | ||
| Number of reflections | 8486 | 432 | 416 |
| <I/σ(I)> | 10.5 | ||
| Completeness [%] | 99.3 | 89.3 | 100 |
| Redundancy | 10.4 | 8.5 | 10.4 |
| CC(1/2) | 0.995 | 0.928 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1 M MES, pH 6.5, 25% PEG2000 MME |
