6T9U
Bovine Trypsine in complex with the synthetic inhibitor (S)-3'-(N-(1-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-3-(3-carbamimidoylphenyl)-1-oxopropan-2-yl)sulfamoyl)-[1,1'-biphenyl]-3-carboximidamide (MI-490)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-06-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 55.631, 55.631, 109.764 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.178 - 1.068 |
R-factor | 0.135922105462 |
Rwork | 0.135 |
R-free | 0.15148 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zfs |
RMSD bond length | 0.008 |
RMSD bond angle | 1.088 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.180 | 1.130 |
High resolution limit [Å] | 1.068 | 1.070 |
Number of reflections | 87632 | 13831 |
<I/σ(I)> | 20.02 | 3.61 |
Completeness [%] | 99.6 | 98.2 |
Redundancy | 7.47 | 7.26 |
CC(1/2) | 0.999 | 0.929 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 291 | 100 mM Imidazole pH 8.0, 100 mM Ammoniumsulfate, 20-25 % PEG8000, 0.1% Sodiumazide, 1 mM Ligand, Protein at 10-20 mg/mL |