5ING

A crotonyl-CoA reductase-carboxylase independent pathway for assembly of unusual alkylmalonyl-CoA polyketide synthase extender unit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	120.560, 163.440, 186.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.720 - 2.450
R-factor	0.1919
Rwork	0.191
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ibb
RMSD bond length	0.007
RMSD bond angle	1.032
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.720	2.490
High resolution limit [Å]	2.450	2.450
Rmerge	0.112	0.966
Number of reflections	134126
<I/σ(I)>	11.8	1.6
Completeness [%]	99.0	97.3
Redundancy	6.1	5.4
CC(1/2)	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	6-11% MPD (2-Methyl-2,4-pentanediol), 0.2 M magnesium acetate, and 0.1 M MES pH 6.6-6.8