6CPW
Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology
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 | 2006-09-06 |
| Detector | RIGAKU RAXIS HTC |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 71.341, 91.318, 63.289 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.220 - 1.850 |
| R-factor | 0.19 |
| Rwork | 0.188 |
| R-free | 0.22400 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1ERK |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.010 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.220 | 1.900 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.880 | 0.492 |
| Number of reflections | 35845 | 3556 |
| <I/σ(I)> | 14 | 2.9 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 4.7 | 4.6 |
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. 13 DAY SOAK WITH NEW COMPOUND AT 500 MICROMOLAR CONCENTRATION |
