5WLM
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4DH2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-03-31 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 81.156, 81.156, 66.331 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.240 - 1.950 |
| R-factor | 0.17228 |
| Rwork | 0.172 |
| R-free | 0.18747 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eh1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.117 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.240 | 2.060 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.179 | 0.848 |
| Number of reflections | 17954 | 2867 |
| <I/σ(I)> | 7 | 1.9 |
| Completeness [%] | 99.8 | 99.2 |
| Redundancy | 7.5 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 0.01 M NiCl2, 1.0 M Li2SO4 and 0.1 M Tris pH 8.5 |
