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 |