8BT7
Notum Inhibitor ARUK3004903
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 | 59.779, 71.750, 78.041 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.820 - 1.400 |
R-factor | 0.1786 |
Rwork | 0.177 |
R-free | 0.20960 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.875 |
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] | 71.750 | 1.430 |
High resolution limit [Å] | 1.400 | 1.400 |
Number of reflections | 66642 | 3262 |
<I/σ(I)> | 12 | |
Completeness [%] | 100.0 | |
Redundancy | 13.3 | |
CC(1/2) | 1.000 | 0.679 |
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 |