Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0036543

entry_id	9rm7
deposition_date	2025-06-17
last_revision	2025-07-23
title	Crystal Structure of ZIKV NS2B-NS3 protease in complex with ASAP-0036543
keywords	NS2B-NS3 protease, inhibitor, VIRAL PROTEIN; VIRAL PROTEIN
method	X-RAY DIFFRACTION

rg_guinier	17.06 Å
rg_electron	15.80 Å
i0	8137380.00
molecular_weight	21001.0 kDa
excluded_volume	26312 ų
envelope_volume	30030 ų
shell_volume	15719 ų
envelope_diameter	54.1 Å
shell_rg	22.09 Å
envelope_rg	16.20 Å
shape_rg	15.85 Å
total_rg	16.75 Å
total_atoms	2935
n_residues	193
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	53.7 Å
rg_real	16.95 Å
rg_real_error	0.28 Å
i0_real	8.1370e+06
i0_real_error	9.2250e+04
rg_reciprocal	16.97 Å
i0_reciprocal	8137000.0000
total_estimate	0.8168
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.9 Å
skewness	0.142
kurtosis	-0.411
angular_range	— – 0.4650 Å−1
current_alpha	0.0000
highest_alpha	2504000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.874; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.000

Unit Cell

length_a	42.484 Å
length_b	42.484 Å
length_c	218.029 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

Symmetry

space_group	P 43 2 2
int_tables_number	95
crystal_system	—

Refinement

resolution	1.450 Å
resolution_low	54.567 Å
r_factor	—
r_work	0.1945
r_free	0.2222

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/rm/9rm7/pr_distribution.json
• pr_output /app/data/pr_computation/rm/9rm7/9rm7.pr.out
• pr_plot /app/data/visualization/pr_computation/rm/9rm7/9rm7_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/rm/9rm7/9rm7.dat
• saxs_fit /app/data/saxs_computation/rm/9rm7/9rm7.fit
• saxs_log /app/data/saxs_computation/rm/9rm7/9rm7.log
• saxs_plot /app/data/visualization/saxs_computation/rm/9rm7/9rm7_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/rm/9rm7/9rm7.fit
pddf	/app/data/pr_computation/rm/9rm7/9rm7.pr.out
profile	/app/data/saxs_computation/rm/9rm7/9rm7.dat