3R21
Design, synthesis, and biological evaluation of pyrazolopyridine-sulfonamides as potent multiple-mitotic kinase (MMK) inhibitors (Part I)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 31-ID |
Synchrotron site | APS |
Beamline | 31-ID |
Temperature [K] | 193 |
Detector technology | CCD |
Collection date | 2008-06-11 |
Detector | RAYONIX MX225HE |
Wavelength(s) | 0.9793 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 82.210, 82.210, 165.700 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.000 - 2.900 |
R-factor | 0.26 |
Rwork | 0.258 |
R-free | 0.30467 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2w1c |
RMSD bond length | 0.018 |
RMSD bond angle | 1.805 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Rmerge | 0.063 | 0.696 |
Number of reflections | 7898 | |
<I/σ(I)> | 40.2 | 2.9 |
Completeness [%] | 99.8 | 100 |
Redundancy | 10 | 10.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 298 | 10% Peg550 MME, 100mM Tris, 10% ethylene glycol, pH 9, VAPOR DIFFUSION, SITTING DROP, temperature 298K |