3ZO4
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 | PIXEL |
Collection date | 2012-09-29 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.440, 75.730, 80.370 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.120 - 1.650 |
R-factor | 0.1695 |
Rwork | 0.168 |
R-free | 0.19490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2gfc |
RMSD bond length | 0.010 |
RMSD bond angle | 0.920 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.120 | 1.690 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.040 | 0.530 |
Number of reflections | 54405 | |
<I/σ(I)> | 20.7 | 2.7 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 4.4 | 4.5 |
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 DEGREES CELSIUS |