HRAS complex with UM0148697 compound

entry_id	9pun
deposition_date	2025-07-31
title	HRAS complex with UM0148697 compound
keywords	GTPase, Inhibitor, Macrocycle, SIGNALING PROTEIN, HYDROLASE-INHIBITOR complex; HYDROLASE/INHIBITOR
method	X-RAY DIFFRACTION

rg_guinier	25.43 Å
rg_electron	24.41 Å
i0	53965300.00
molecular_weight	55364.0 kDa
excluded_volume	68511 ų
envelope_volume	81762 ų
shell_volume	28031 ų
envelope_diameter	82.1 Å
shell_rg	31.59 Å
envelope_rg	24.35 Å
shape_rg	24.34 Å
total_rg	25.39 Å
total_atoms	7661
n_residues	471
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	79.3 Å
rg_real	25.36 Å
rg_real_error	0.39 Å
i0_real	5.3970e+07
i0_real_error	7.2990e+05
rg_reciprocal	25.39 Å
i0_reciprocal	53970000.0000
total_estimate	0.9080
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	28.2 Å
skewness	0.249
kurtosis	-0.479
angular_range	— – 0.3100 Å−1
current_alpha	0.0000
highest_alpha	8517000.0000
n_real_points	63
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.945; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.964

Unit Cell

length_a	65.080 Å
length_b	83.520 Å
length_c	91.390 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	12

Symmetry

space_group	P 21 21 21
int_tables_number	19
crystal_system	orthorhombic

Refinement

resolution	2.400 Å
resolution_low	45.690 Å
r_factor	0.2103
r_work	0.2077
r_free	0.2597

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/pu/9pun/pr_distribution.json
• pr_output /app/data/pr_computation/pu/9pun/9pun.pr.out
• pr_plot /app/data/visualization/pr_computation/pu/9pun/9pun_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/pu/9pun/9pun.dat
• saxs_fit /app/data/saxs_computation/pu/9pun/9pun.fit
• saxs_log /app/data/saxs_computation/pu/9pun/9pun.log
• saxs_plot /app/data/visualization/saxs_computation/pu/9pun/9pun_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/pu/9pun/9pun.fit
pddf	/app/data/pr_computation/pu/9pun/9pun.pr.out
profile	/app/data/saxs_computation/pu/9pun/9pun.dat