8EY0

Structure of an orthogonal PYR1*:HAB1* chemical-induced dimerization module in complex with mandipropamid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	63.405, 92.214, 96.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.127 - 2.400
R-factor	0.1774
Rwork	0.172
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wvo
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.073	0.847
Rmeas	0.078	0.909
Rpim	0.028	0.326
Number of reflections	21877	1126
<I/σ(I)>	26.4	2.2
Completeness [%]	99.9	99.9
Redundancy	7.5
CC(1/2)		0.782

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.15 mM postassium bromide and 30% PEG 2K-MME