;CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one ;

entry_id	10jt
deposition_date	2026-01-22
title	;CRYSTAL STRUCTURE OF KIRSTEN RAT SARCOMA G12C COMPLEXED WITH GMPPNP AND COVALENTLY BOUND TO 1-[(2R,3R)-3-{[(7P)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{ [(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d] pyrimidin-4-yl](methyl)amino}-2-methylpyrrolidin-1-yl]-3-(pyrazin-2-yl)propan-1-one ;
keywords	KRAS, GTPASE, INHIBITOR, HYDROLASE; HYDROLASE
method	X-RAY DIFFRACTION

rg_guinier	23.61 Å
rg_electron	22.94 Å
i0	29465900.00
molecular_weight	40878.0 kDa
excluded_volume	50712 ų
envelope_volume	59420 ų
shell_volume	22346 ų
envelope_diameter	79.0 Å
shell_rg	28.92 Å
envelope_rg	23.00 Å
shape_rg	23.01 Å
total_rg	23.42 Å
total_atoms	5634
n_residues	338
n_harmonics	20
q_range	— – 0.5000 Å−1
n_points	101
shell_type	directional
solvent_density	0.3340 e/ų
contrast_shell	0.0300 e/ų
crysol_version	4.1.3

dmax	78.9 Å
rg_real	23.68 Å
rg_real_error	0.64 Å
i0_real	2.9470e+07
i0_real_error	4.6010e+05
rg_reciprocal	23.66 Å
i0_reciprocal	29470000.0000
total_estimate	0.6317
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	25.9 Å
skewness	0.433
kurtosis	-0.346
angular_range	— – 0.3350 Å−1
current_alpha	0.0000
highest_alpha	5449000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.804; Stabil: 0.999; Sysdev: 0.286; Positv: 1.000; Valcen: 0.940; Smooth: 0.000

Unit Cell

length_a	33.361 Å
length_b	39.927 Å
length_c	62.053 Å
angle_alpha	77.46 °
angle_beta	81.68 °
angle_gamma	77.58 °
z_pdb	2

Symmetry

space_group	P 1
int_tables_number	1
crystal_system	—

Refinement

resolution	1.489 Å
resolution_low	18.550 Å
r_factor	0.2048
r_work	0.2036
r_free	0.2268

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/0j/10jt/pr_distribution.json
• pr_output /app/data/pr_computation/0j/10jt/10jt.pr.out
• pr_plot /app/data/visualization/pr_computation/0j/10jt/10jt_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/0j/10jt/10jt.dat
• saxs_fit /app/data/saxs_computation/0j/10jt/10jt.fit
• saxs_log /app/data/saxs_computation/0j/10jt/10jt.log
• saxs_plot /app/data/visualization/saxs_computation/0j/10jt/10jt_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/0j/10jt/10jt.fit
pddf	/app/data/pr_computation/0j/10jt/10jt.pr.out
profile	/app/data/saxs_computation/0j/10jt/10jt.dat