3K7R
Crystal structure of [TM][CuAtx1]3
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.3799, 1.3805, 1.3850 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 109.887, 182.242, 52.722 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.420 - 2.280 |
R-factor | 0.2045 |
Rwork | 0.202 |
R-free | 0.25612 |
Structure solution method | Molecular replacement and MAD |
Starting model (for MR) | 1cc8 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.758 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.380 |
High resolution limit [Å] | 2.280 | 2.280 |
Rmerge | 0.081 | 0.470 |
Number of reflections | 47445 | |
<I/σ(I)> | 16.7 | 2 |
Completeness [%] | 97.0 | 84 |
Redundancy | 5 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7 | 287 | 0.15 M DL-Malic acid, pH 7.0, 20% PEG 3350, EVAPORATION, temperature 287K |
1 | EVAPORATION | 7 | 287 | 0.15 M DL-Malic acid, pH 7.0, 20% PEG 3350, EVAPORATION, temperature 287K |
1 | EVAPORATION | 7 | 287 | 0.15 M DL-Malic acid, pH 7.0, 20% PEG 3350, EVAPORATION, temperature 287K |