5KB0
Crystal Structure of a Tris-thiolate Pb(II) Complex 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 | 2015-04-24 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 38.117, 38.117, 144.455 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 32.180 - 2.130 |
| R-factor | 0.208 |
| Rwork | 0.206 |
| R-free | 0.23700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | A peptide strand from Hg(II)Zn(II)(GRAND-CSL16CL30H)3+ structure |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| 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 | 2.170 |
| High resolution limit [Å] | 2.130 | 5.780 | 2.130 |
| Rmerge | 0.136 | 0.106 | 0.446 |
| Number of reflections | 2406 | ||
| <I/σ(I)> | 7.2 | ||
| Completeness [%] | 99.1 | 95.3 | 100 |
| Redundancy | 5.5 | 4.4 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | MES pH 6.5, PEG-1000 |
