5DZ7

STRUCTURAL BASIS OF ACYL TRANSFER IN A TRANS-AT POLYKETIDE SYNTHASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-18
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	42.653, 54.546, 116.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.910 - 2.500
R-factor	0.196
Rwork	0.192
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.609
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.910	2.640
High resolution limit [Å]	2.500	2.500
Number of reflections	17182
<I/σ(I)>	9.6
Completeness [%]	96.7	99.8
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	100 MM MES, 15-25% (W/V) POLYETHYLENE GLYCOL 6000, AND 200 MM LITHIUM CHLORIDE, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K