3ZO1
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] | 287 |
| Detector technology | CCD |
| Collection date | 2010-08-06 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 72.940, 76.350, 80.570 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 55.420 - 2.000 |
| R-factor | 0.1616 |
| Rwork | 0.160 |
| R-free | 0.18950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gfc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.960 |
| 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] | 55.420 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.080 | 0.560 |
| Number of reflections | 31064 | |
| <I/σ(I)> | 12 | 2.4 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.9 | 3.9 |
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 |
