4XGN
Crystal structure of 3-hydroxyacyl-CoA dehydrogenase in complex with NAD from Burkholderia thailandensis
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 | 2014-02-12 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 1 |
Unit cell lengths | 71.220, 77.100, 109.350 |
Unit cell angles | 103.26, 93.98, 109.68 |
Refinement procedure
Resolution | 50.000 - 1.650 |
R-factor | 0.1557 |
Rwork | 0.154 |
R-free | 0.17710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tpc |
RMSD bond length | 0.014 |
RMSD bond angle | 1.740 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.690 | |
High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
Rmerge | 0.081 | 0.059 | 0.476 |
Rmeas | 0.094 | 0.069 | 0.550 |
Total number of observations | 976151 | ||
Number of reflections | 246070 | 2806 | 17903 |
<I/σ(I)> | 11.23 | 25.13 | 2.88 |
Completeness [%] | 97.1 | 98.6 | 95.4 |
Redundancy | 4 | 4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 290 | Morpheus screen c6: 10% PEG 8000, 20% EG; 30mM each NaNO3, Na2HPO4, (NH4)2SO4; 100mM MOPS/HEPES pH 7.5; ButhA.0010.l.B1.PS01726 at 10mg/ml with 2.5mM NAD; direct cryo; tray 252631c6, puck sxz2-6 |