9WJ6

An integrated in silico-in vitro workflow for discovering high-affinity, selective antibodies to the KRAS(G12D)-MHC I complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	295.15
Detector technology	PIXEL
Collection date	2025-03-23
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 65 2 2
Unit cell lengths	164.980, 164.980, 426.140
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.920 - 4.540
R-factor	0.281
Rwork	0.279
R-free	0.29520
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.688
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.920	4.700
High resolution limit [Å]	4.540	4.540
Number of reflections	20332	20331
<I/σ(I)>	16.24
Completeness [%]	98.3	91.91
Redundancy	38.5
CC(1/2)	0.983	0.917

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	1200mM NaH2PO4, 200mM (NH4)2SO4, 200mM Li2SO4, 100mM CAPS (pH 10.5)