3ATI
Crystal structure of trypsin complexed with (3-methoxyphenyl)methanamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.361, 57.974, 66.840 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.830 - 1.710 |
| R-factor | 0.19398 |
| Rwork | 0.192 |
| R-free | 0.22270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a7t |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.118 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.770 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.057 | 0.194 |
| Number of reflections | 22624 | |
| <I/σ(I)> | 24.8 | 6.2 |
| Completeness [%] | 96.4 | 90.3 |
| Redundancy | 6.1 | 5.2 |
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 |
