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 |
