5KB2
Crystal Structure of a Tris-thiolate Zn(II)S3O 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-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-02-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 37.853, 37.853, 141.072 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 24.011 - 1.890 |
| R-factor | 0.2069 |
| Rwork | 0.206 |
| R-free | 0.22400 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.971 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.920 |
| High resolution limit [Å] | 1.890 | 5.130 | 1.890 |
| Rmerge | 0.051 | 0.040 | 0.337 |
| Number of reflections | 3346 | ||
| <I/σ(I)> | 11.6 | ||
| Completeness [%] | 99.6 | 95.1 | 100 |
| Redundancy | 6.9 | 5.7 | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | HEPES buffer pH 7.5, 1,2 propanediol |
