1Z5M
Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4-pyrimidinyl]amino]propyl]-2,2-dimethylpropanediamide Complexed with Human PDK1
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] | 94.2 |
| Detector technology | CCD |
| Collection date | 2003-06-22 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1. |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 124.610, 124.610, 46.970 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 2.170 |
| R-factor | 0.219 |
| Rwork | 0.212 |
| R-free | 0.26900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDK1 Homology model built from pdb entry 1O6L |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.770 |
| Data reduction software | X-GEN |
| Data scaling software | X-GEN |
| Phasing software | MOLREP |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.310 |
| High resolution limit [Å] | 2.170 | 2.170 |
| Number of reflections | 21597 | |
| <I/σ(I)> | 8.33 | 2.14 |
| Completeness [%] | 96.2 | 91.2 |
| Redundancy | 3.417 | 2.77 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | Ammonium Sulfate, Tris, EDTA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
