4L80

Crystal Structure of Chloroflexus aurantiacus malyl-CoA lyase in complex with magnesium, oxalate, and propionyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	P 43
Unit cell lengths	102.151, 102.151, 204.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.930 - 2.008
R-factor	0.1729
Rwork	0.172
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l7z
RMSD bond length	0.006
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1303)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.930	37.930	2.120
High resolution limit [Å]	2.008	6.350	2.008
Rmerge		0.022	0.637
Total number of observations		22503	101851
Number of reflections	138647
<I/σ(I)>	15.1	31.3	1.2
Completeness [%]	99.8	99.5	99.2
Redundancy	5.1	5.1	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	1 part protein solution (7.5 mg/mL in 20 mM Tris-HCl, pH 7.5, 2 mM magnesium chloride, 100 mM sodium chloride) + 2 parts buffer (0.1 M sodium cacodylate, pH 5.5, 20% w/v PEG4000) + 1 part substrate solution (20 mM Tris-HCl, pH 7.5, 2 mM magnesium chloride, 100 mM sodium chloride, 20 mM propionyl-CoA, 25 mM sodium oxalate, VAPOR DIFFUSION, SITTING DROP, temperature 295K