6PDO
Human PIM1 bound to benzothiophene inhibitor 354
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 | 2019-02-28 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9762 |
Spacegroup name | P 65 |
Unit cell lengths | 96.034, 96.034, 79.859 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.970 - 2.400 |
R-factor | 0.1774 |
Rwork | 0.175 |
R-free | 0.22300 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 1.225 |
Data reduction software | XDS (20190315) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.2) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.970 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.098 | 1.303 |
Rmeas | 0.101 | 1.336 |
Rpim | 0.022 | 0.293 |
Total number of observations | 334637 | 35321 |
Number of reflections | 16433 | 1709 |
<I/σ(I)> | 21 | 2.6 |
Completeness [%] | 99.8 | 99.9 |
Redundancy | 20.4 | 20.7 |
CC(1/2) | 1.000 | 0.930 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 25% PEG3350, 0.1 M HEPES pH7.5, 0.2 M magnesium chloride |