3G4D
Crystal Structure of (+)-delta-Cadinene Synthase from Gossypium arboreum and Evolutionary Divergence of Metal Binding Motifs for Catalysis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 3 |
Unit cell lengths | 158.195, 158.195, 158.195 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.698 - 2.403 |
R-factor | 0.1936 |
Rwork | 0.192 |
R-free | 0.23810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Nicotiana tabacum 5-epi aristolochene synthase (PDB ENTRY 5EAT) |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.092 | 0.525 |
Number of reflections | 51262 | |
<I/σ(I)> | 19.7 | 4.65 |
Completeness [%] | 99.4 | |
Redundancy | 6.1 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | drop containing 5 L protein solution (10 mg/mL DCS, 20 mM Tris (pH 8.0), 2 mM MgCl2, 5 mM BME) and 5 L precipitant solution (100 mM Tris (pH 7.5), 200 mM Li2SO4, 15-17% polyethylene glycol (PEG) 4000, 100 mM BaCl2 2H2O) was suspended over a reservoir of 600 L precipitant solution. , VAPOR DIFFUSION, HANGING DROP, temperature 298K |