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