4G1W
Crystal structure of JNK1 in complex with JIP1 peptide and 7-Fluoro-3-[4-(2-hydroxy-ethanesulfonyl)-benzyl]-4-oxo-1-phenyl-1,4-dihydro-quinoline-2-carboxylic acid methyl ester
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 62.008, 80.308, 85.102 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.600 - 2.450 |
R-factor | 0.2334 |
Rwork | 0.230 |
R-free | 0.29689 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1ukh |
RMSD bond length | 0.012 |
RMSD bond angle | 1.260 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.540 |
High resolution limit [Å] | 2.450 | 2.450 |
Number of reflections | 15444 | |
<I/σ(I)> | 24.8 | 2.5 |
Completeness [%] | 95.3 | 92.6 |
Redundancy | 5.3 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289 | 20% PEG 3350, 0.2 M LiSO4, 0.1 M BIS-TRIS, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 289K |