6YSK
1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum
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 | 2020-02-16 |
Detector | DECTRIS EIGER2 X 500K |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.940, 71.900, 78.410 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.700 - 1.210 |
R-factor | 0.1957 |
Rwork | 0.195 |
R-free | 0.20980 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6r8p |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 59.940 | 60.010 | 1.230 |
High resolution limit [Å] | 1.210 | 3.280 | 1.210 |
Rmeas | 0.080 | 0.045 | 3.113 |
Rpim | 0.022 | 0.012 | 0.925 |
Total number of observations | 1362908 | 69808 | 56111 |
Number of reflections | 103841 | 5534 | 5124 |
<I/σ(I)> | 13.1 | 48.7 | 0.7 |
Completeness [%] | 100.0 | 100 | 100 |
Redundancy | 13.1 | 12.6 | 11 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 300 | 1.5 M Ammonium sulphate 0.1 M Sodium citrate, pH4.2 |