Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two Protease-Inhibitor Complexes (inhibitor I)

entry_id	1dy9
deposition_date	2000-01-31
title	Inhibition of the Hepatitis C Virus NS3/4A Protease. The Crystal Structures of Two Protease-Inhibitor Complexes (inhibitor I)
keywords	SERINE PROTEASE, NS3, NS4A, HEPATITIS C VIRUS, PROTEASE INHIBITION, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

rg_guinier	26.08 Å
rg_electron	25.98 Å
i0	27942100.00
molecular_weight	40156.0 kDa
excluded_volume	50148 ų
envelope_volume	59849 ų
shell_volume	20814 ų
envelope_diameter	91.3 Å
shell_rg	30.72 Å
envelope_rg	26.23 Å
shape_rg	25.97 Å
total_rg	26.54 Å
total_atoms	2805
n_residues	374
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	88.8 Å
rg_real	26.36 Å
rg_real_error	0.68 Å
i0_real	2.7940e+07
i0_real_error	3.8040e+05
rg_reciprocal	26.27 Å
i0_reciprocal	27940000.0000
total_estimate	0.7951
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.8 Å
skewness	0.539
kurtosis	-0.443
angular_range	— – 0.3050 Å−1
current_alpha	0.0000
highest_alpha	11380000.0000
n_real_points	62
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.626; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.606; Smooth: 0.850

Unit Cell

length_a	94.350 Å
length_b	94.350 Å
length_c	82.370 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

Symmetry

space_group	P 61
int_tables_number	169
crystal_system	—

Refinement

resolution	2.100 Å
resolution_low	20.000 Å
r_factor	0.2070
r_work	0.2130
r_free	0.2750

Diffraction

temperature

100.0 K

Files (7)

• pr_distribution /app/data/pr_computation/dy/1dy9/pr_distribution.json
• pr_output /app/data/pr_computation/dy/1dy9/1dy9.pr.out
• pr_plot /app/data/visualization/pr_computation/dy/1dy9/1dy9_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/dy/1dy9/1dy9.dat
• saxs_fit /app/data/saxs_computation/dy/1dy9/1dy9.fit
• saxs_log /app/data/saxs_computation/dy/1dy9/1dy9.log
• saxs_plot /app/data/visualization/saxs_computation/dy/1dy9/1dy9_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/dy/1dy9/1dy9.fit
pddf	/app/data/pr_computation/dy/1dy9/1dy9.pr.out
profile	/app/data/saxs_computation/dy/1dy9/1dy9.dat