8BSZ
Notum Inhibitor ARUK3005522
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-12-02 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.672, 71.414, 78.078 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.700 - 1.700 |
R-factor | 0.1969 |
Rwork | 0.196 |
R-free | 0.22010 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.925 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.18.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 78.080 | 1.730 |
High resolution limit [Å] | 1.700 | 1.700 |
Number of reflections | 37409 | 1743 |
<I/σ(I)> | 10.4 | |
Completeness [%] | 100.0 | |
Redundancy | 40 | |
CC(1/2) | 1.000 | 0.820 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 296 | 1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2 |