3K3J
P38alpha bound to novel DFG-out compound PF-00416121
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-08-20 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.179, 74.722, 77.733 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.510 - 1.995 |
R-factor | 0.19574 |
Rwork | 0.193 |
R-free | 0.24528 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.019 |
RMSD bond angle | 1.670 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.000 |
Number of reflections | 26768 |
Redundancy | 6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | The compound 2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine is required to obtain the crystal form, Vapor Diffusion, Hanging Drop, VAPOR DIFFUSION, HANGING DROP |