6REM
Crystal structure of Pizza6-SH with Sulphate ion
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-23 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.007, 56.732, 69.783 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.105 - 1.600 |
R-factor | 0.1748 |
Rwork | 0.173 |
R-free | 0.20840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ww9 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.885 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.010 | 1.630 |
High resolution limit [Å] | 1.600 | 1.600 |
Rpim | 0.038 | 0.473 |
Number of reflections | 26350 | 1303 |
<I/σ(I)> | 17 | 2.3 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 6.3 | 6.1 |
CC(1/2) | 0.999 | 0.818 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293.15 | 0.2M Ammonium sulfate, 30%(w/v) PEG4000 |