3VF8
Crystal Structure of Spleen Tyrosine Kinase Syk Catalytic Domain with Pyrazolylbenzimidazole Inhibitor 416
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-05-16 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.743, 84.952, 89.734 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.540 - 2.080 |
| R-factor | 0.2166 |
| Rwork | 0.215 |
| R-free | 0.24110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.910 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT (BUSTER 2.9.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.150 |
| High resolution limit [Å] | 2.080 | 4.480 | 2.080 |
| Rmerge | 0.101 | 0.051 | 0.452 |
| Number of reflections | 18327 | ||
| <I/σ(I)> | 10.2 | ||
| Completeness [%] | 96.4 | 99.2 | 75 |
| Redundancy | 6.4 | 6.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.7 | 292 | 20% PEG3350, 0.1 M Na-citrate, 0.175 M K-phosphate, pH 4.7, VAPOR DIFFUSION, temperature 292K |
