5UR5

PYR1 bound to the rationally designed agonist 4m

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-12-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	F 2 2 2
Unit cell lengths	82.605, 88.220, 112.167
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.671 - 1.930
R-factor	0.1566
Rwork	0.153
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PYR1 (PDB ID 5UR4)
RMSD bond length	0.006
RMSD bond angle	0.762
Data reduction software	HKL-2000
Data scaling software	HKL-2000 (708c)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.054	0.042	0.135
Rmeas	0.059	0.045	0.146
Rpim	0.022	0.018	0.055
Number of reflections	15572
<I/σ(I)>	28
Completeness [%]	100.0	99.8	99.5
Redundancy	7.2	6.9	6.8
CC(1/2)		0.998	0.988

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	302	0.1 M sodium acetate, 1.5 M ammonium sulfate. Cryoported in well solution plus 20% w/v glycerol