5BP1

Condensing di-domain (KS-AT) of a mycocerosic acid synthase-like (MAS-like) PKS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-06-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97940
Spacegroup name	P 41 21 2
Unit cell lengths	77.530, 77.530, 371.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.822 - 2.203
R-factor	0.2064
Rwork	0.205
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hg4
RMSD bond length	0.003
RMSD bond angle	0.663
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.822	2.330
High resolution limit [Å]	2.203	2.203
Rmerge	0.100	2.160
Number of reflections	58427
<I/σ(I)>	17.9	1.34
Completeness [%]	99.4	99
Redundancy	12.9	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M MES/imidazole pH 6.5, 0.1 M MgCl2, 0.1 M CaCl2, 12.5 % (v/v) polyethylene glycol 1,000 (v/v), polyethylene glycol 3,350, 12.5 % 2-Methyl-2,4-pentanediol (MPD).