3NI2
Crystal structures and enzymatic mechanisms of a Populus tomentosa 4-coumarate:CoA ligase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-17 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.97916 |
Spacegroup name | I 21 3 |
Unit cell lengths | 161.510, 161.510, 161.510 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 32.970 - 1.900 |
Rwork | 0.177 |
R-free | 0.19600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3a9v |
RMSD bond length | 0.005 |
RMSD bond angle | 1.333 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | CNS |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 114.205 |
High resolution limit [Å] | 1.900 |
Number of reflections | 55010 |
Completeness [%] | 100.0 |
Redundancy | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | ammonium citrate, pH 8, vapor diffusion, hanging drop, temperature 298K |