8GQP

Complex of D-protein binder D-19437 and L-target L-Pep-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2022-08-25
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.54
Spacegroup name	P 21 21 2
Unit cell lengths	53.395, 82.282, 35.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.400 - 2.000
R-factor	0.2192
Rwork	0.219
R-free	0.22630
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	HKL-2000 (7.8)
Data scaling software	HKL-2000 (7.8)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.400	24.300	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.051	0.026	0.396
Rmeas	0.059	0.032	0.475
Rpim	0.028	0.018	0.256
Number of reflections	10862	625	456
<I/σ(I)>	11.1
Completeness [%]	98.9	98.4	88
Redundancy	4.2	3.3	3.1
CC(1/2)	0.998	0.998	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.9	291.15	20%(w/v) PEG 8000, 100mM Tris base/Hydrochloric acid pH7.9, 100mM Magnesium chloride, 20%(v/v) PEG400