3ZO3
The Synthesis and Evaluation of Diazaspirocyclic Protein Kinase Inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-08-06 |
Detector | ADSC CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.830, 76.200, 80.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.340 - 2.100 |
R-factor | 0.1764 |
Rwork | 0.174 |
R-free | 0.21050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gfc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.030 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.340 | 2.160 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.120 | 0.470 |
Number of reflections | 26797 | |
<I/σ(I)> | 7.3 | 2.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 4.9 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.5 | 277 | 25MM MES-BISTRIS PH6.5, 75MM LICL, 1MM DTT, 0.1MM EDTA, 1.5MM MEGA8; 4 DEGREE CELSIUS |