4L9Z

Crystal Structure of Rhodobacter sphaeroides malyl-CoA lyase in complex with magnesium, oxalate, and 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	2012-04-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.977408
Spacegroup name	P 61
Unit cell lengths	221.509, 221.509, 96.262
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.455 - 2.011
R-factor	0.1702
Rwork	0.170
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l9y
RMSD bond length	0.006
RMSD bond angle	0.881
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]	38.455	38.455	2.120
High resolution limit [Å]	2.011	6.360	2.011
Rmerge		0.034	0.744
Total number of observations		36470	160281
Number of reflections	175339
<I/σ(I)>	11.7	19.8	1
Completeness [%]	98.3	95.6	99
Redundancy	6.4	6.5	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	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 HEPES/NaOH, pH 7.5, 0.1 M magnesium chloride, 10% 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