3A83
Crystal Structure of Trypsin complexed with pre-synthesized (E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS VII |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.521, 58.424, 66.555 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.930 - 1.780 |
| R-factor | 0.14564 |
| Rwork | 0.144 |
| R-free | 0.18444 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a7t |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.181 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | LAFIRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.840 |
| High resolution limit [Å] | 1.780 | 1.780 |
| Rmerge | 0.045 | 0.065 |
| <I/σ(I)> | 34.3 | 23.3 |
| Completeness [%] | 97.8 | 92.4 |
| Redundancy | 7.1 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.1M Tris-HCl, 30% PEG 3350, 0.2M Lithium Sulfate, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
