4KS9

Crystal Structure of Malonyl-CoA decarboxylase (Rmet_2797) from Cupriavidus metallidurans, Northeast Structural Genomics Consortium Target CrR76

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-24
Detector	MAR CCD 165 mm
Wavelength(s)	0.97908
Spacegroup name	C 1 2 1
Unit cell lengths	191.015, 69.392, 74.362
Unit cell angles	90.00, 103.80, 90.00

Refinement procedure

Resolution	28.750 - 2.300
R-factor	0.24
Rwork	0.239
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	structure of MCD from Rhodopseudomonas palustris which will be deposited after this entry.
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.063	0.441
Number of reflections	44261
<I/σ(I)>	23	2.7
Completeness [%]	99.8	99.9
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.5	291	Protein solution: 20 mM Tris (pH 7), 250 mM NaCl, 5% (v/v) glycerol, 3 mM malonyl-CoA. Precipitation solution: 160 mM magnesium chloride, 80 mM Tris (pH 8.5), 24% (w/v) PEG4000, 20% (v/v) glycerol, and 3% (v/v) ethanol, Microbatch, temperature 291K