5CYV

Crystal structure of CouR from Rhodococcus jostii RHA1 bound to p-coumaroyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-03-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	64.145, 134.385, 73.336
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.789 - 1.520
R-factor	0.1623
Rwork	0.161
R-free	0.20170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fm5
RMSD bond length	0.018
RMSD bond angle	1.850
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.033	0.470
Number of reflections	48946
<I/σ(I)>	67	3.79
Completeness [%]	97.8	83.6
Redundancy	6.7	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	80 microL of native protein at 21 mg/ml were preincubated with 20 microL of 25 mM p-hydroxycinnamoyl-CoA. Reservoir = 0.2 M magnesium acetate, 0.1 M sodium cacodylate pH 6.5, 4% (w/v) 2-methyl-2,4-pentanediol and 26% (w/v) PEG 8K