5BSU
Crystal structure of 4-coumarate:CoA ligase complexed with caffeoyl adenylate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-07-15 |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.1271 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 82.348, 82.348, 181.678 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.750 |
R-factor | 0.1849 |
Rwork | 0.183 |
R-free | 0.21340 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.156 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.750 | 3.770 | 1.750 |
Rmerge | 0.090 | 0.058 | 0.426 |
Total number of observations | 492569 | ||
Number of reflections | 63432 | ||
<I/σ(I)> | 12.7 | ||
Completeness [%] | 98.8 | 99.1 | 95.8 |
Redundancy | 7.8 | 7 | 7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 280 | 14.4% (w/v) PEG 8000, 0.08 M sodium cacodylate pH 6.5, 0.16 M calcium acetate, and 20% (v/v) glycerol |