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 |
