3KCE
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-10-19 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 68.354, 68.354, 79.849 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 1.900 |
R-factor | 0.21672 |
Rwork | 0.215 |
R-free | 0.25376 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1pin |
RMSD bond length | 0.015 |
RMSD bond angle | 1.466 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 27.800 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.040 | 0.239 |
Number of reflections | 16739 | |
<I/σ(I)> | 8.3 | 2.5 |
Completeness [%] | 95.9 | 97.9 |
Redundancy | 3.1 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 2.2M Ammonium sulphate, 0.1M HEPES buffer, 1% PEG 400, 5mM DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |