4NA3

Crystal Structure of the second ketosynthase from the bacillaene polyketide synthase bound to a hexanoyl substrate mimic

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	2013-05-03
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	77.876, 113.262, 96.855
Unit cell angles	90.00, 106.86, 90.00

Refinement procedure

Resolution	33.700 - 2.890
R-factor	0.1976
Rwork	0.196
R-free	0.23417
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4na1
RMSD bond length	0.008
RMSD bond angle	0.723
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.700	2.978
High resolution limit [Å]	2.830	2.900
Rmerge		0.017
Number of reflections	35693
Completeness [%]	100.0	82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	1.1 M ammonium sulfate, 0.2 M lithium sulfate, 0.1 M Tris, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K