;REGIOSELECTIVE STRUCTURAL AND FUNCTIONAL MIMICRY OF PEPTIDES. DESIGN OF HYDROLYTICALLY STABLE CYCLIC PEPTIDOMIMETIC INHIBITORS OF HIV-1 PROTEASE ;

entry_id	1cpi
deposition_date	1995-10-16
title	;REGIOSELECTIVE STRUCTURAL AND FUNCTIONAL MIMICRY OF PEPTIDES. DESIGN OF HYDROLYTICALLY STABLE CYCLIC PEPTIDOMIMETIC INHIBITORS OF HIV-1 PROTEASE ;
keywords	HYDROLASE-HYDROLASE INHIBITOR complex; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

rg_guinier	18.42 Å
rg_electron	17.14 Å
i0	8304780.00
molecular_weight	22139.0 kDa
excluded_volume	28159 ų
envelope_volume	31738 ų
shell_volume	15822 ų
envelope_diameter	59.1 Å
shell_rg	23.03 Å
envelope_rg	17.47 Å
shape_rg	17.13 Å
total_rg	18.17 Å
total_atoms	1556
n_residues	198
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	60.3 Å
rg_real	18.39 Å
rg_real_error	0.40 Å
i0_real	8.3050e+06
i0_real_error	1.0030e+05
rg_reciprocal	18.39 Å
i0_reciprocal	8305000.0000
total_estimate	0.8024
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	20.6 Å
skewness	0.319
kurtosis	-0.322
angular_range	— – 0.4300 Å−1
current_alpha	0.0000
highest_alpha	3325000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.812; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

Unit Cell

length_a	51.300 Å
length_b	58.800 Å
length_c	62.300 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

Symmetry

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

Refinement

resolution	2.050 Å
resolution_low	8.000 Å
r_factor	0.1630
r_work	0.1630
r_free	0.2370

Diffraction

temperature

289.0 K

Files (7)

• pr_distribution /app/data/pr_computation/cp/1cpi/pr_distribution.json
• pr_output /app/data/pr_computation/cp/1cpi/1cpi.pr.out
• pr_plot /app/data/visualization/pr_computation/cp/1cpi/1cpi_pr_distribution.png
• saxs_curve_dat /app/data/saxs_computation/cp/1cpi/1cpi.dat
• saxs_fit /app/data/saxs_computation/cp/1cpi/1cpi.fit
• saxs_log /app/data/saxs_computation/cp/1cpi/1cpi.log
• saxs_plot /app/data/visualization/saxs_computation/cp/1cpi/1cpi_saxs_profile.png

Curves (3)

fit	/app/data/saxs_computation/cp/1cpi/1cpi.fit
pddf	/app/data/pr_computation/cp/1cpi/1cpi.pr.out
profile	/app/data/saxs_computation/cp/1cpi/1cpi.dat