7D41

Crystal structure of type III polyketide synthase from Mycobacterium marinum - P 21 21 21 Space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97735
Spacegroup name	P 21 21 21
Unit cell lengths	55.732, 99.518, 126.707
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.264 - 2.419
Rwork	0.204
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7cb3
RMSD bond length	0.005
RMSD bond angle	1.339
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0266)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.264	2.685
High resolution limit [Å]	2.419	2.419
Rmerge	0.107	0.618
Rmeas	0.117	0.752
Rpim	0.046	0.419
Number of reflections	19645	983
<I/σ(I)>	9.4	1.4
Completeness [%]	92.1	57
Redundancy	6.2	2.9
CC(1/2)	0.997	0.719

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1 M Potassium Sodium tartrate 200 mM Sodium chloride 100 mM Imidazole; pH 8.0