3KAI
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 | 2007-08-21 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 68.640, 68.640, 79.233 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.700 - 1.900 |
R-factor | 0.20802 |
Rwork | 0.206 |
R-free | 0.25400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1pin |
RMSD bond length | 0.026 |
RMSD bond angle | 2.120 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.440 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.060 | 0.353 |
Number of reflections | 16782 | |
<I/σ(I)> | 5.6 | 1.7 |
Completeness [%] | 96.1 | 85.3 |
Redundancy | 2.1 | 2.1 |
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 |