8BTC
Notum Inhibitor ARUK3004558
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 | 2021-07-17 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.600, 72.290, 78.150 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.390 - 1.540 |
R-factor | 0.2117 |
Rwork | 0.211 |
R-free | 0.23030 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.916 |
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] | 59.600 | 1.570 |
High resolution limit [Å] | 1.540 | 1.540 |
Number of reflections | 50705 | 2520 |
<I/σ(I)> | 12.6 | |
Completeness [%] | 100.0 | |
Redundancy | 13.4 | |
CC(1/2) | 1.000 | 0.324 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2 |