4XSB

Determining the Molecular Basis for Starter Unit Selection During Daunorubicin Biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-01-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9999
Spacegroup name	P 65 2 2
Unit cell lengths	91.382, 91.382, 315.783
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.364 - 2.203
R-factor	0.1802
Rwork	0.178
R-free	0.22490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.057
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]	50.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.113	0.819
Number of reflections	40709
<I/σ(I)>	18.4	2.6
Completeness [%]	99.9	100
Redundancy	10.1	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.18 M sodium citrate, 26% PEG3350