6REO
Crystal structure of 3fPizza6-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 | 2018-07-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 48.953, 57.580, 69.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 26.609 - 1.500 |
R-factor | 0.1688 |
Rwork | 0.167 |
R-free | 0.20440 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ww9 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.704 |
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] | 26.610 | 1.530 |
High resolution limit [Å] | 1.500 | 1.500 |
Rpim | 0.042 | 0.535 |
Number of reflections | 32268 | 1585 |
<I/σ(I)> | 13 | 2 |
Completeness [%] | 99.9 | 100 |
Redundancy | 6.3 | 6.5 |
CC(1/2) | 0.999 | 0.686 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293.15 | 0.2M Ammonium bromide, 2.2M Ammonium sulphate |