2XH5
Structure of 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4- yl)piperidin-4-amine bound to PKB
Replaces: 2X37Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | RAYONIX |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.948, 61.233, 135.671 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 67.420 - 2.720 |
R-factor | 0.21574 |
Rwork | 0.211 |
R-free | 0.30537 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.438 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.6.0062) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.800 | 2.970 |
High resolution limit [Å] | 2.720 | 2.720 |
Rmerge | 0.100 | 0.290 |
Number of reflections | 10369 | |
<I/σ(I)> | 4.9 | 2.4 |
Completeness [%] | 98.0 | 95 |
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |