3A7W
Crystal Structure of Trypsin complexed with (E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide (soaking 4hours)
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 | 54.447, 58.542, 66.562 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.940 - 1.750 |
R-factor | 0.14313 |
Rwork | 0.142 |
R-free | 0.16827 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a7t |
RMSD bond length | 0.010 |
RMSD bond angle | 1.176 |
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 | 1.810 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.059 | 0.148 |
<I/σ(I)> | 25.6 | 8.1 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 6.8 | 4.9 |
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 |