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1b6k

HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5

Method: X-RAY DIFFRACTION D_max: 62.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1b6k
deposition_date	1999-01-17
title	HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5
keywords	COMPLEX (ACID PROTEINASE-PEPTIDE), HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
method	X-RAY DIFFRACTION

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Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

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2. SAXS Parameters (CRYSOL)

rg_guinier	18.41 Å
rg_electron	17.14 Å
i0	7978630.00
molecular_weight	21925.0 kDa
excluded_volume	27977 Å³
envelope_volume	31687 Å³
shell_volume	15811 Å³
envelope_diameter	58.5 Å
shell_rg	22.96 Å
envelope_rg	17.44 Å
shape_rg	17.12 Å
total_rg	18.17 Å
total_atoms	1542
n_residues	194
n_harmonics	20
q_range	— – 0.5000 Å⁻¹
n_points	101
shell_type	directional
solvent_density	0.3340 e/Å³
contrast_shell	0.0300 e/Å³
crysol_version	4.1.3

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3. P(r) Analysis (GNOM)

dmax	62.0 Å
rg_real	18.37 Å
rg_real_error	0.43 Å
i0_real	7.9790e+06
i0_real_error	9.7960e+04
rg_reciprocal	18.38 Å
i0_reciprocal	7979000.0000
total_estimate	0.7927
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	20.4 Å
skewness	0.312
kurtosis	-0.341
angular_range	— – 0.4300 Å⁻¹
current_alpha	0.0000
highest_alpha	3498000.0000
n_real_points	74
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.772; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.994; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	RETROPEPSIN
formula_weight	10765.7 kDa
ec_number	3.4.23.16
mutation	GLN7LYS, LEU33ILE, CYS67ABA, CYS95ABA, GLN107LYS, LEU133ILE, CYS167ABA, CYS195ABA
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	1674

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	3

Entity 3 non-polymer

description	;N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]HEPTADECA-1(16),13(17),14- TRIEN-11-YLAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL)-PROPYL]-3-METHYL-2- (2-OXO-PYRROLIDIN-1-YL)-BUTYRAMIDE ;
formula_weight	679.8 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	95

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6. Citations (1)

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length_a	51.510 Å
length_b	58.970 Å
length_c	62.310 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.850 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.2090
r_free	0.2390

fit	/app/data/saxs_computation/b6/1b6k/1b6k.fit
pddf	/app/data/pr_computation/b6/1b6k/1b6k.pr.out
profile	/app/data/saxs_computation/b6/1b6k/1b6k.dat

HIV-1 PROTEASE COMPLEXED WITH MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 5

SAXS Profile

P(r) Distribution

1. Structure Basics

Download Data

2. SAXS Parameters (CRYSOL)

3. P(r) Analysis (GNOM)

4. Crystallography & Experiment

Unit Cell

Symmetry

Refinement

Diffraction