7CB3

Crystal structure of type III polyketide synthase from Mycobacterium marinum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-22
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.95372
Spacegroup name	H 3
Unit cell lengths	131.407, 131.407, 187.187
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	72.287 - 2.310
R-factor	0.19896
Rwork	0.198
R-free	0.21743
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ted
RMSD bond length	0.011
RMSD bond angle	1.524
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.287	2.487
High resolution limit [Å]	2.306	2.306
Rmerge	0.058	0.560
Rmeas	0.064	0.747
Rpim	0.027	0.487
Number of reflections	28212	1411
<I/σ(I)>	17.9	1.4
Completeness [%]	90.4	68
Redundancy	5.4	2.3
CC(1/2)	0.999	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% (w/v) Polyethylene glycol 3000 and 100 mM HEPES pH 7.5