7N2Z
Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing Trigonal Pyrmidal Pb(II) complexes in the dual Tris-thiolate 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 | 2018-08-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 38.130, 38.130, 139.957 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.020 - 1.290 |
| R-factor | 0.164 |
| Rwork | 0.164 |
| R-free | 0.17200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6egl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.310 |
| High resolution limit [Å] | 1.290 | 3.500 | 1.290 |
| Rmerge | 0.061 | 0.050 | 0.562 |
| Rmeas | 0.063 | 0.052 | 0.581 |
| Rpim | 0.016 | 0.014 | 0.148 |
| Total number of observations | 157731 | ||
| Number of reflections | 10269 | 558 | 512 |
| <I/σ(I)> | 10.6 | ||
| Completeness [%] | 99.7 | 96.2 | 100 |
| Redundancy | 15.4 | 13.3 | 15.2 |
| CC(1/2) | 0.999 | 0.976 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 293 | 40% (v/v) PEG-400, sodium acetate buffer pH 4.5 at a final well solution pH 5.4 |
