4YX6

Architectural hierarchy of trans-acting enoyl reductases from polyunsaturated fatty acid and trans-AT polyketide synthases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	105.570, 105.570, 214.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 1.860
R-factor	0.1746
Rwork	0.173
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.367
Data reduction software	MOSFLM
Data scaling software	Aimless (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.009)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.710	50.710	1.980
High resolution limit [Å]	1.860	8.540	1.860
Rmerge	0.180	0.055	1.120
Rpim	0.065	0.027	0.393
Total number of observations	248741	5201	36425
Number of reflections	28109
<I/σ(I)>	10.6	18.9	3
Completeness [%]	100.0	99	100
Redundancy	8.8	5.3	9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	20% PEG 3350 and either 0.2 M sodium nitrate or 0.2 M potassium thiocyanate.