4WVO

An engineered PYR1 mandipropamid receptor in complex with mandipropamid and HAB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-11-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	45.459, 66.999, 172.019
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.191 - 2.251
R-factor	0.1862
Rwork	0.182
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 3QN1
RMSD bond length	0.012
RMSD bond angle	1.149
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.310
High resolution limit [Å]	2.250	2.250
Rmerge	0.087	0.763
Number of reflections	25330
<I/σ(I)>	23.6	2.1
Completeness [%]	98.5	96.4
Redundancy	6.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	22.5% PEG 2000 mono methyl ether 150 mM Sodium malonate