2BRO
Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.071, 65.863, 54.473 |
| Unit cell angles | 90.00, 101.66, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.200 |
| R-factor | 0.202 |
| Rwork | 0.198 |
| R-free | 0.27900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ia8 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.593 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.24) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.290 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.080 | 0.390 |
| Number of reflections | 16331 | |
| <I/σ(I)> | 7.6 | 2.7 |
| Completeness [%] | 96.3 | 89.4 |
| Redundancy | 4.3 | 1.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | pH 7.50 |
