6XNF

GCN4-p1 Peptide Trimer with Tetrafluoroiodophenylalanine residue at position 16 (TFI-F16)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-08
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	59.650, 35.190, 47.020
Unit cell angles	90.00, 100.65, 90.00

Refinement procedure

Resolution	46.210 - 2.000
R-factor	0.2002
Rwork	0.197
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1swi
RMSD bond length	0.008
RMSD bond angle	1.070
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHENIX (1.16_3549)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.210	2.072
High resolution limit [Å]	2.000	2.000
Rmerge	0.098	0.758
Rmeas	0.107	0.338
Rpim	0.042	0.833
Number of reflections	43081	3998
<I/σ(I)>	11.38	2.69
Completeness [%]	99.5	99.4
Redundancy	6.5	6
CC(1/2)	0.996	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Crystallization drops were prepared by mixing 2 uL of stock peptide solution with 2 uL of mother liquor and allowed to equilibrate at 298 K over a well containing 500 uL of mother liquor. The stock peptide solution (total concentration 1.5 mM) was prepared by mixing 2:1 ratios of the A16 peptide with TFI-F16 in 10 mM potassium phosphate, 100 mM potassium chloride pH 7.0.