5WLL
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4DH1
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 | 80.782, 80.782, 64.923 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 70.010 - 1.900 |
| R-factor | 0.22035 |
| Rwork | 0.219 |
| R-free | 0.23778 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.162 |
| 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] | 70.010 | 2.020 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.097 | 0.844 |
| Number of reflections | 19614 | 3086 |
| <I/σ(I)> | 11.8 | 2.2 |
| Completeness [%] | 99.2 | 96.2 |
| Redundancy | 10.4 | 10 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2.0% PEG1000, 1.0 M AmSO4 and 0.1 M HEPES pH 7.5 |
