5WLJ
De Novo Design of Polynuclear Transition Metal Clusters in Helix Bundles-4EH1
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 | 2014-10-31 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 80.828, 80.828, 64.388 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 70.000 - 1.600 |
| R-factor | 0.14829 |
| Rwork | 0.147 |
| R-free | 0.16721 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4eh1 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.094 |
| 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] | 70.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.086 | 0.763 |
| Number of reflections | 32467 | 3210 |
| <I/σ(I)> | 25.9 | 2.9 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 10.8 | 10.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.2 M NaCl, 6% (v/v) isopropanol and 0.1 M HEPES pH 7.5 |
