6VXY
Triazole bridged SFTI1 inhibitor in complex with beta-trypsin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-02-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.953730 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 46.319, 64.861, 70.149 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.204 - 1.398 |
R-factor | 0.2139 |
Rwork | 0.212 |
R-free | 0.24470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1sfi |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.623 | 1.420 |
High resolution limit [Å] | 1.396 | 1.398 |
Rmerge | 0.114 | 1.043 |
Rpim | 0.034 | |
Number of reflections | 42301 | 1604 |
<I/σ(I)> | 9 | |
Completeness [%] | 98.8 | |
Redundancy | 12.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | Precipitant: 30% PEG4000, TrisBase (0.1m 8.5 pH), NH4Ac (0.26 M). Protein solution: 22 mg/mL in TrisHCL (0.1M, pH 8.0) with CaCl2 (10 mM). Seeded from trypsin crystals |