5MPT

Structure of the citrinin polyketide synthase CMeT domain

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	2016-08-22
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	0.99998
Spacegroup name	H 3
Unit cell lengths	98.370, 98.370, 133.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.804 - 1.648
R-factor	0.1883
Rwork	0.187
R-free	0.21730
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	0.975
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.804	2.100	1.690
High resolution limit [Å]	1.648	2.050	1.648
Rmerge	0.080	1.029	1.596
Number of reflections	57453
<I/σ(I)>	10.61	1.38	1.37
Completeness [%]	98.9	81.7	94.3
Redundancy	6.644	2.6	6.623
CC(1/2)	0.999	0.711	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290.15	0.1 M BIS-TRIS pH 6.57, 25% (w/v) PEG MME 2K
1	VAPOR DIFFUSION, SITTING DROP	6.5	290.15	0.1 M BIS-TRIS pH 6.57, 25% (w/v) PEG MME 2K
2	VAPOR DIFFUSION, SITTING DROP		290.15	0.1 M BIS-TRIS pH 6.21, 21.4% (w/v) PEG MME 2K