Crystal structure of H5N1 influenza polymerase PB2 domain in complex with compound 3

entry_id	9thj
deposition_date	2025-12-03
last_revision	2026-01-28
title	Crystal structure of H5N1 influenza polymerase PB2 domain in complex with compound 3
keywords	TRANSFERASE, INFLUENZA POLYMERASE, CAP-BINDING INHIBITORS; TRANSFERASE
method	X-RAY DIFFRACTION

rg_guinier	16.28 Å
rg_electron	15.27 Å
i0	12047900.00
molecular_weight	17081.0 kDa
excluded_volume	16321 ų
envelope_volume	25888 ų
shell_volume	14277 ų
envelope_diameter	54.3 Å
shell_rg	21.20 Å
envelope_rg	15.62 Å
shape_rg	15.21 Å
total_rg	16.12 Å
total_atoms	1286
n_residues	160
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	53.5 Å
rg_real	16.19 Å
rg_real_error	0.28 Å
i0_real	1.2050e+07
i0_real_error	1.3250e+05
rg_reciprocal	16.20 Å
i0_reciprocal	12050000.0000
total_estimate	0.8024
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	48.0 Å
skewness	0.205
kurtosis	-0.318
angular_range	— – 0.4900 Å−1
current_alpha	0.0000
highest_alpha	2965000.0000
n_real_points	79
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.814; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.000

Unit Cell

length_a	61.030 Å
length_b	61.030 Å
length_c	71.289 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

Symmetry

space_group	P 61
int_tables_number	169
crystal_system	hexagonal

Refinement

resolution	0.910 Å
resolution_low	30.510 Å
r_factor	0.1491
r_work	0.1479
r_free	0.1718

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/th/9thj/pr_distribution.json
• pr_output /app/data/pr_computation/th/9thj/9thj.pr.out
• pr_plot /app/data/visualization/pr_computation/th/9thj/9thj_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/th/9thj/9thj.dat
• saxs_fit /app/data/saxs_computation/th/9thj/9thj.fit
• saxs_log /app/data/saxs_computation/th/9thj/9thj.log
• saxs_plot /app/data/visualization/saxs_computation/th/9thj/9thj_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/th/9thj/9thj.fit
pddf	/app/data/pr_computation/th/9thj/9thj.pr.out
profile	/app/data/saxs_computation/th/9thj/9thj.dat