7T5J
Crystal Structure of Strictosidine Synthase in complex with S-IPA (2-(1H-indol-3-yl) propan-1-amine)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-07-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9792 |
Spacegroup name | H 3 |
Unit cell lengths | 151.216, 151.216, 122.088 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.860 |
R-factor | 0.17756 |
Rwork | 0.175 |
R-free | 0.22198 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2fp8 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.355 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | Auto-Rickshaw |
Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 3.020 |
High resolution limit [Å] | 2.860 | 2.860 |
Rmerge | 0.122 | 0.628 |
Rmeas | 0.136 | 0.698 |
Rpim | 0.060 | 0.439 |
Number of reflections | 22563 | 3456 |
<I/σ(I)> | 8 | 2.4 |
Completeness [%] | 93.8 | 98.6 |
Redundancy | 5 | 5.2 |
CC(1/2) | 0.993 | 0.930 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 300 | 0.8 M POTASSIUM SODIUM TARTRATE TETRAHYDRATE AND 0.1 M HEPES, PH 7.4, 5 MG/ML STRICTOSIDINE and 3 mM S-IPA (2-(1H-indol-3-yl) propan-1-amine) |