4QYY
Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 95 |
| Detector technology | IMAGE PLATE |
| Collection date | 2004-09-14 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.202, 91.409, 63.316 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.880 - 1.650 |
| R-factor | 0.2291 |
| Rwork | 0.228 |
| R-free | 0.25930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ERK |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.880 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Number of reflections | 49215 | |
| <I/σ(I)> | 18.6 | 1.7 |
| Completeness [%] | 97.6 | 92.4 |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 277 | 0.1M MES, pH 6.4, 2.0M Ammonium Sulfate, 5% PEG 400, 0.5% DMSO, 1% Glyerol, 0.0005M Olomoucine, 10 day soak with new compound, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
