3BZ3
Crystal Structure Analysis of Focal Adhesion Kinase with a Methanesulfonamide Diaminopyrimidine Inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2004-11-29 |
Detector | RIGAKU RAXIS HTC |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.460, 47.825, 63.067 |
Unit cell angles | 90.00, 98.43, 90.00 |
Refinement procedure
Resolution | 32.760 - 2.200 |
R-factor | 0.16 |
Rwork | 0.156 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.794 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
Rmerge | 0.073 | 0.037 | 0.208 |
Number of reflections | 12589 | ||
<I/σ(I)> | 9.9 | ||
Completeness [%] | 91.0 | 99.4 | 59.1 |
Redundancy | 3.3 | 3.6 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.5 | 298 | 15% PEG 8000, 0.1M HEPES, 0.2M (NH4)2SO4, pH 7.5, vapor diffusion, temperature 298K |