2BRM
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 | 45.116, 65.909, 54.582 |
Unit cell angles | 90.00, 101.38, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.200 |
R-factor | 0.228 |
Rwork | 0.226 |
R-free | 0.28100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ia8 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.996 |
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 | 2.200 |
High resolution limit [Å] | 2.120 | 2.120 |
Rmerge | 0.050 | 0.310 |
Number of reflections | 17903 | |
<I/σ(I)> | 10.2 | 3.4 |
Completeness [%] | 96.1 | 89.7 |
Redundancy | 5.1 | 4.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | pH 7.50 |