5WX6

Alkyldiketide-CoA synthase W332Q mutant from Evodia rutaecarpa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	164.080, 84.660, 137.860
Unit cell angles	90.00, 124.63, 90.00

Refinement procedure

Resolution	47.374 - 1.799
R-factor	0.185
Rwork	0.183
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wx3
RMSD bond length	0.008
RMSD bond angle	0.926
Data reduction software	XSCALE
Data scaling software	XSCALE
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.374	47.374	1.910
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.055	0.032	0.619
Rmeas	0.061	0.035	0.692
Total number of observations	733158
Number of reflections	141649	5511	22393
<I/σ(I)>	15.47	44.09	2.01
Completeness [%]	98.2	97.7	96.8
Redundancy	5.176	5.01	5.032
CC(1/2)	0.999	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.1	293	0.1 M MES, 0.2 M Lithium sulfate, 20%(w/v) PEG3350