6FER
Crystal Structure of human DDR2 kinase in complex with 2-[4,5-difluoro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-12-13 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.00000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.910, 155.790, 355.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.963 - 2.870 |
R-factor | 0.2043 |
Rwork | 0.200 |
R-free | 0.28680 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.079 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.11_2558) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 177.990 | 177.990 | 2.940 |
High resolution limit [Å] | 2.870 | 12.840 | 2.870 |
Rmerge | 0.317 | 0.035 | 2.486 |
Rmeas | 0.344 | 0.038 | 2.700 |
Number of reflections | 91417 | 1164 | 6693 |
<I/σ(I)> | 6.38 | 35.47 | 0.69 |
Completeness [%] | 99.9 | 96.4 | 99.7 |
Redundancy | 6.71 | ||
CC(1/2) | 0.986 | 0.999 | 0.294 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 12.6 mg/mL protein in 20mM Tris/HCl pH7.5, 0.2M NaCl, 2mM TCEP, 0.02% NaN3, 50microM target ligand mixed 1:1 in 200 nL with 1M Na citrate ; 0.1M HEPES/NaOH pH7.0 |