4R1T

Crystal structure of Petunia hydrida cinnamoyl-CoA reductase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-08-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	127.844, 127.844, 80.016
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.847 - 1.700
R-factor	0.1773
Rwork	0.176
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.175
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.847	41.847	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.038	0.470
Total number of observations		34968	59009
Number of reflections	42777
<I/σ(I)>	29.3	16.2	1.6
Completeness [%]	100.0	98.7	100
Redundancy	18.7	23.3	9.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	21% (w/v) polyethylene glycol 3350, 0.3 M calcium acetate, 100 mM sodium succinate, 0.2 M sodium iodide, and 2 mM DTT, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K