9CI7

Structure of PNUTS:Tox4 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.192
Spacegroup name	P 61
Unit cell lengths	70.630, 70.630, 97.165
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.320 - 2.100
R-factor	0.1896
Rwork	0.188
R-free	0.21670
Structure solution method	MAD
RMSD bond length	0.001
RMSD bond angle	0.336
Data reduction software	XDS
Phasing software	SOLVE
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.040	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.067	0.498
Number of reflections	15943	1260
<I/σ(I)>	9
Completeness [%]	98.8
Redundancy	2.8
CC(1/2)	0.973	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	100 mM MES pH 6.5, 1 M LiCl, 15% PEG6K