4XS9

Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 65 2 2
Unit cell lengths	89.798, 89.798, 303.038
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.880 - 2.002
R-factor	0.1715
Rwork	0.171
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4XQP
RMSD bond length	0.007
RMSD bond angle	1.082
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.880	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.137	0.903
Number of reflections	49899
<I/σ(I)>	18.2	1.75
Completeness [%]	100.0	99.9
Redundancy	12.8	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.18 M sodium citrate, 26% PEG3350