5WLK
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4EH2
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 | 80.995, 80.995, 65.308 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 70.140 - 1.800 |
| R-factor | 0.16853 |
| Rwork | 0.168 |
| R-free | 0.17781 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eh1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.898 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.140 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.127 | 0.744 |
| Number of reflections | 23242 | 2285 |
| <I/σ(I)> | 14.6 | 4.4 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 0.2 M Li2SO4, 1.0 M KNa tartrate and 0.1 M Tris pH 7.0 |
