6I1J
Selective formation of trinuclear transition metal centers in a trimeric helical peptide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.34765 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 30.517, 30.517, 106.035 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 23.640 - 2.350 |
| R-factor | 0.26739 |
| Rwork | 0.266 |
| R-free | 0.28441 |
| Structure solution method | SAD |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.480 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | Arcimboldo |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.640 | 2.540 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rpim | 0.011 | 0.424 |
| Number of reflections | 1493 | 293 |
| <I/σ(I)> | 27.2 | 1.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 29.6 | 31 |
| CC(1/2) | 1.000 | 0.916 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.09 M TRIS pH 8.5, 0.18 M LiSO4, 36% v/v PEG400, 5% v/v Jeffamine M-600 |
