5FTO
Crystal structure of the ALK kinase domain in complex with Entrectinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2007-04-10 |
Detector | MAR scanner 345 mm plate |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.435, 58.471, 105.089 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.340 - 2.220 |
R-factor | 0.19916 |
Rwork | 0.196 |
R-free | 0.25701 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2xba |
RMSD bond length | 0.008 |
RMSD bond angle | 1.129 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.030 | 2.320 |
High resolution limit [Å] | 2.210 | 2.210 |
Rmerge | 0.120 | 0.530 |
Number of reflections | 16537 | |
<I/σ(I)> | 13.5 | 3.2 |
Completeness [%] | 97.5 | 83.4 |
Redundancy | 5.8 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.5 | 18% PEG3350, 0.1 M TRIS/HCL PH 8.5 |