4R1S

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	2010-07-08
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	60.177, 61.232, 222.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.141 - 1.600
R-factor	0.1702
Rwork	0.169
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.381
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (5.0)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.448	44.448	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.035	0.278
Total number of observations		19158	13986
Number of reflections	98640
<I/σ(I)>	12.5	16.2	2.7
Completeness [%]	90.2	99.6	58.2
Redundancy	3.8	5.1	1.5

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, 5 mM NADP+, 0.2 M sodium iodide, and 2 mM DTT, pH 5.5, vapor diffusion, hanging drop, temperature 277K