5BP3

Dehydratase domain (DH) of a mycocerosic acid synthase-like (MAS-like) PKS, crystal form 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-05-09
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1.00000
Spacegroup name	P 21 21 2
Unit cell lengths	67.060, 162.200, 59.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.968 - 1.450
R-factor	0.1496
Rwork	0.149
R-free	0.17740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5bp2
RMSD bond length	0.011
RMSD bond angle	1.309
Data reduction software	XDS (November 11, 2013)
Data scaling software	XSCALE (VERSION July 4, 2012 BUILT=20131111)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.990	1.500
High resolution limit [Å]	1.450	1.450
Rmerge	0.043
Number of reflections	115067
<I/σ(I)>	19.07
Completeness [%]	99.4	97
Redundancy	6.5	6.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291.15	Crystallization condition: 16 % (w/v) PEG 3350 0.25 M disodium malonate 0.1 M BIS-TRIS propane pH 6.5 Protein/buffer: 38 mg/ml protein 0.02 M HEPES pH 7.4 0.25 M NaCl 5 % (v/v) Glycerol 0.005 M DTT Cryo: 25 % (v/v) Ethylene glycol (final)