6MK2
Crystal structure of Coleus blumei rosmarinic acid synthase (RAS) in complex with 4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 80 |
Detector technology | CCD |
Collection date | 2012-09-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.99998 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 89.900, 76.320, 68.050 |
Unit cell angles | 90.00, 94.47, 90.00 |
Refinement procedure
Resolution | 45.277 - 3.350 |
R-factor | 0.2819 |
Rwork | 0.277 |
R-free | 0.32860 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.351 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.280 | 3.530 |
High resolution limit [Å] | 3.350 | 3.350 |
Rmerge | 0.143 | 0.561 |
Number of reflections | 6696 | 978 |
<I/σ(I)> | 7 | |
Completeness [%] | 99.7 | 99.9 |
Redundancy | 3.7 | 3.8 |
CC(1/2) | 0.982 | 0.565 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277.15 | 2 microliters of 10 mg/mL protein was mixed with 1 microliter of a reservoir solution containing 0.2 M magnesium chloride, 0.1 M sodium TAPS (pH 8.5), 21% PEG 8000, and 15 mM 4-coumaroyl-(R)-3-(4-hydroxyphenyl)lactate |