5INI

Structural basis for acyl-CoA carboxylase-mediated assembly of unusual polyketide synthase extender units incorporated into the stambomycin antibiotics

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	2015-03-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	110.978, 161.526, 187.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.233 - 2.850
R-factor	0.1746
Rwork	0.173
R-free	0.23150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ing
RMSD bond length	0.007
RMSD bond angle	0.894
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]	58.245	2.910
High resolution limit [Å]	2.850	2.850
Rmerge	0.206	0.731
Number of reflections	79293
<I/σ(I)>	10	3.6
Completeness [%]	100.0	99.4
Redundancy	6.9
CC(1/2)	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	26-32% PEG 5000 MME, 0.2 M ammonium sulfate and 0.1 M MES pH 6.5-7.0