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 |