9CDU

Crystal Structure of Rhombotarget A-peptide Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 21 21 2
Unit cell lengths	102.778, 169.837, 59.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.560 - 2.610
R-factor	0.2151
Rwork	0.212
R-free	0.25870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.475
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_5246)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.560	2.750
High resolution limit [Å]	2.610	2.610
Rmerge	0.151	1.470
Rpim	0.088	0.840
Number of reflections	32591	4662
<I/σ(I)>	6.6	1
Completeness [%]	99.9	100
Redundancy	4.6	4.8
CC(1/2)	0.994	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Lithium sulfate, 0.1 M Tris pH 8.5 and 40 % v/v PEG 400