3B2W
Crystal structure of pyrimidine amide 11 bound to Lck
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.180, 75.190, 47.110 |
Unit cell angles | 90.00, 112.35, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.300 |
R-factor | 0.23 |
Rwork | 0.230 |
R-free | 0.30800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qpc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.500 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.078 | 0.288 |
Number of reflections | 12320 | |
<I/σ(I)> | 10 | 3.6 |
Completeness [%] | 94.3 | 81.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | 1.0 M LiCl, 20% PEG 6000, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |