4PHI
Crystal structure of HEWL with hexatungstotellurate(VI)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, DESY BEAMLINE P11 |
Synchrotron site | PETRA III, DESY |
Beamline | P11 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-08-27 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.02070 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 60.010, 60.010, 261.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.247 - 1.811 |
R-factor | 0.1876 |
Rwork | 0.187 |
R-free | 0.19950 |
Structure solution method | SAD |
RMSD bond length | 0.003 |
RMSD bond angle | 0.717 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.250 | 1.859 |
High resolution limit [Å] | 1.811 | 1.810 |
Rmerge | 0.190 | 1.702 |
Number of reflections | 80356 | |
<I/σ(I)> | 15.72 | |
Completeness [%] | 100.0 | 99.89 |
Redundancy | 19.6 | 17.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 293 | 1.2 M sodium chloride, 0.1 M sodium acetate pH 4.8 |