6I1J
Selective formation of trinuclear transition metal centers in a trimeric helical peptide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.34765 |
Spacegroup name | P 63 2 2 |
Unit cell lengths | 30.517, 30.517, 106.035 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 23.640 - 2.350 |
R-factor | 0.26739 |
Rwork | 0.266 |
R-free | 0.28441 |
Structure solution method | SAD |
RMSD bond length | 0.011 |
RMSD bond angle | 1.480 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | Arcimboldo |
Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.640 | 2.540 |
High resolution limit [Å] | 2.350 | 2.350 |
Rpim | 0.011 | 0.424 |
Number of reflections | 1493 | 293 |
<I/σ(I)> | 27.2 | 1.9 |
Completeness [%] | 99.9 | 100 |
Redundancy | 29.6 | 31 |
CC(1/2) | 1.000 | 0.916 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.09 M TRIS pH 8.5, 0.18 M LiSO4, 36% v/v PEG400, 5% v/v Jeffamine M-600 |