6AD3

Structural characterization of the condensation domain from Monacolin K polyketide synthase MokA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 2 21
Unit cell lengths	51.101, 64.042, 173.196
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.790
R-factor	0.1777
Rwork	0.176
R-free	0.20620
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.203
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.076	0.047	0.422
Rmeas	0.082	0.052	0.458
Rpim	0.032	0.021	0.176
Total number of observations	356651
Number of reflections	54424	2971	2727
<I/σ(I)>	4.5
Completeness [%]	99.9	99.8	100
Redundancy	6.6	6.2	6.6
CC(1/2)		0.998	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	PEG 3350, potassium acetate