4KVI
Crystal structure of Aspergillus terreus aristolochene synthase complexed with (4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolin-1-ium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-07-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.075 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 123.397, 123.397, 201.605 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 2.150 |
R-factor | 0.2083 |
Rwork | 0.208 |
R-free | 0.23970 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kvd |
RMSD bond length | 0.005 |
RMSD bond angle | 0.800 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER ((CCP4i)) |
Refinement software | PHENIX ((phenix.refine: dev_1370)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.230 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.106 | 0.569 |
Number of reflections | 96118 | |
<I/σ(I)> | 16.304 | 3.25 |
Completeness [%] | 99.1 | 99.9 |
Redundancy | 5.6 | 5.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.7 | 277 | 3 uL protein (10 mg/mL ATAS, 20 mM MES, pH 6.5, 1.9 mM magnesium chloride, 120 mM sodium chloride, 3 mM BME, 1.6 mM sodium pyrophosphate, 1.5 mM inhibitor) + 3 uL precipitant (100 mM HEPES, pH 7.7, 200 mM magnesium chloride, 23% w/v PEG3350) against 500 uL precipitant, VAPOR DIFFUSION, HANGING DROP, temperature 277K |