4BI2
Scaffold Focused Virtual Screening: Prospective Application to the Discovery of TTK Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-13 |
| Detector | MARRESEARCH |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.690, 111.600, 112.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 56.080 - 3.110 |
| R-factor | 0.1951 |
| Rwork | 0.194 |
| R-free | 0.22600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zmc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.200 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.080 | 3.280 |
| High resolution limit [Å] | 3.110 | 3.110 |
| Rmerge | 0.080 | 0.520 |
| Number of reflections | 8291 | |
| <I/σ(I)> | 11.5 | 2.7 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.3 | 4.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 30-45% (V/V) PEG300, SITTING DROP VAPOUR DIFFUSION, 291K, pH 7.5 |
