5TT4

Determining the Molecular Basis For Starter Unit Selection During Daunorubicin Biosynthesis

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	2013-10-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	.9999
Spacegroup name	P 65 2 2
Unit cell lengths	90.033, 90.033, 304.689
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.010 - 2.500
R-factor	0.165
Rwork	0.162
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t8e
RMSD bond length	0.008
RMSD bond angle	1.051
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.142	0.650
Number of reflections	26403
<I/σ(I)>	24.1	6
Completeness [%]	99.3	98.8
Redundancy	21.1	21.8

Crystallization Conditions

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