2X39
Structure of 4-Amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin- 4-yl)piperidine-4-carboxamide bound to PKB
Experimental 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 | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.273, 60.518, 132.592 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.940 - 1.930 |
R-factor | 0.169 |
Rwork | 0.166 |
R-free | 0.22600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.479 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.100 | 2.000 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.090 | 0.340 |
Number of reflections | 27266 | |
<I/σ(I)> | 6.1 | 2 |
Completeness [%] | 97.0 | 92 |
Redundancy | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |