4L7Z

Crystal Structure of Chloroflexus aurantiacus malyl-CoA lyase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 2 21 21
Unit cell lengths	96.552, 157.815, 168.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.535 - 2.502
R-factor	0.1914
Rwork	0.190
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l9y
RMSD bond length	0.002
RMSD bond angle	0.597
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]	38.535	38.535	2.640
High resolution limit [Å]	2.502	7.910	2.502
Rmerge		0.038	0.685
Total number of observations		19544	67153
Number of reflections	88943
<I/σ(I)>	10.9	15.6	1.1
Completeness [%]	99.6	99.1	97.3
Redundancy	6.5	6.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	295	1 part protein solution (3.5 mg/mL in 20 mM Tris-HCl, pH 7.5, 2 mM magnesium chloride, 100 mM sodium chloride) + 1 part buffer (60 mM Bis-Tris propane/citric acid, pH 6.6, 20% w/v PEG3350, 20 mM magnesium chloride), VAPOR DIFFUSION, HANGING DROP, temperature 295K