5UR6

PYR1 bound to the rationally designed agonist cyanabactin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-11-30
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	F 2 2 2
Unit cell lengths	83.436, 88.222, 112.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.660 - 1.631
R-factor	0.1894
Rwork	0.187
R-free	0.21880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PYR1 (PDB ID 5UR4)
RMSD bond length	0.005
RMSD bond angle	0.813
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	1.660
High resolution limit [Å]	1.630	4.420	1.630
Rmerge	0.052	0.043	0.117
Rmeas	0.057	0.046	0.127
Rpim	0.022	0.018	0.049
Number of reflections	25599
<I/σ(I)>	63
Completeness [%]	99.1	98.6	100
Redundancy	6.7	7	6.6
CC(1/2)		0.998	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	302	0.1 M Bis-tris propane, 2 M ammonium sulphate. Cryoprotected in perfluoropolyether cryo-oil