3IKG
Structure-Based Design of Novel PIN1 Inhibitors (I)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH2R |
Temperature [K] | 110 |
Detector technology | IMAGE PLATE |
Collection date | 2000-06-20 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 118.255, 36.530, 51.320 |
Unit cell angles | 90.00, 100.40, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.860 |
R-factor | 0.2062 |
Rwork | 0.206 |
Structure solution method | DIFFERENCE FOURIER |
Starting model (for MR) | 3IK8 Apo PPIase K7782Q |
RMSD bond length | 0.005 |
RMSD bond angle | 0.020 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SHELX |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 10.000 | 1.930 |
High resolution limit [Å] | 1.860 | 1.860 |
Rmerge | 0.061 | 0.404 |
Number of reflections | 18140 | |
<I/σ(I)> | 20.7 | 3.6 |
Completeness [%] | 99.1 | 91.5 |
Redundancy | 4.39 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 286 | 0.2M ammonium sulfate, 0.9M Na Citrate, 5mM TCEP, 100mM HEPES: Compound @ 500uM soaked into apo crystal for 60hrs. , pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 286K |