4XS7

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	2013-03-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97753
Spacegroup name	P 65 2 2
Unit cell lengths	91.213, 91.213, 315.643
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.315 - 2.400
R-factor	0.1794
Rwork	0.177
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4XQP
RMSD bond length	0.009
RMSD bond angle	1.125
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	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.139	0.799
Number of reflections	31503
<I/σ(I)>	18.6	4.3
Completeness [%]	100.0	100
Redundancy	15.9

Crystallization Conditions

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