7A9M
Ni-substituted Keggin silicotungstate with covalent bond to proteinase K
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER D8 QUEST |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-07-09 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.542 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 68.010, 68.010, 102.580 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.950 - 1.620 |
R-factor | 0.149 |
Rwork | 0.147 |
R-free | 0.19000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ic6 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.950 | 1.678 |
High resolution limit [Å] | 1.620 | 1.620 |
Number of reflections | 56070 | 3962 |
<I/σ(I)> | 16.66 | |
Completeness [%] | 96.0 | |
Redundancy | 6.5 | |
CC(1/2) | 0.997 | 0.704 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 100 mM NaOAc/AcOH (pH 5.5) 0.2 - 0.5 M (NH4)2SO4 0.5 M betaine 5 mM polyoxometalate |