9IFX

Beta-hairpin macrocyclic peptide in complex with STAT1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 42
Unit cell lengths	161.135, 161.135, 38.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.060 - 3.640
R-factor	0.2313
Rwork	0.229
R-free	0.27120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.375
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.940	3.710
High resolution limit [Å]	3.640	3.640
Number of reflections	10899	1090
<I/σ(I)>	5.7
Completeness [%]	94.0
Redundancy	10.6
CC(1/2)	1.000	0.200

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Crystallisation condition: 4% v/v TacsimateTM pH 5.0 12% w/v Polyethylene glycol 3,350 Protein:peptide complex: 5 mg /ml 20 mM Tris pH 8.0, 300 mM NaCl