4L9Y

Crystal Structure of Rhodobacter sphaeroides malyl-CoA lyase in complex with magnesium, glyoxylate, and propionyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	80.210, 143.995, 94.221
Unit cell angles	90.00, 112.83, 90.00

Refinement procedure

Resolution	38.791 - 2.102
R-factor	0.1774
Rwork	0.177
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u5h
RMSD bond length	0.003
RMSD bond angle	0.746
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]	38.791	38.791	2.220
High resolution limit [Å]	2.102	6.650	2.102
Rmerge		0.019	0.448
Total number of observations		13669	61474
Number of reflections	113853
<I/σ(I)>	15.8	32.4	1.7
Completeness [%]	99.6	99.4	98.2
Redundancy	3.8	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	2 parts protein solution (3.0 mg/mL in 20 mM Tris-HCl, pH 7.5, 2 mM magnesium chloride, 100 mM sodium chloride) + 3 parts buffer (0.1 M Tris-HCl, pH 8.5, 20% w/v PEG3350, 20 mM magnesium chloride), crystals soaked in crystallization mixture + 8 mM propionyl-CoA + 25% v/v glycerol for 3 minutes before plunging into liquid nitrogen, VAPOR DIFFUSION, SITTING DROP, temperature 295K