6NO8
PIM1 in complex with Cpd9 ((R)-5-amino-N-(3-(4-aminoazepan-1-yl)-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-04-16 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.987 |
Spacegroup name | P 65 |
Unit cell lengths | 96.452, 96.452, 80.655 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.088 - 2.377 |
R-factor | 0.187 |
Rwork | 0.185 |
R-free | 0.23210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5v80 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.088 | 37.088 | 2.385 |
High resolution limit [Å] | 2.377 | 10.937 | 2.377 |
Rmerge | 0.042 | 0.014 | 0.622 |
Rmeas | 0.046 | 0.016 | 0.680 |
Rpim | 0.018 | 0.006 | 0.272 |
Total number of observations | 941 | 901 | |
Number of reflections | 17160 | 184 | 149 |
<I/σ(I)> | 28.9 | 71.9 | 3.4 |
Completeness [%] | 99.4 | 96.3 | 100 |
Redundancy | 6.2 | 5.1 | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 8.5 | 292 | of 0.1 M Tris 8.5, 0.1-0.3M LiSO4, and 29-33% PEG 4000 |