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1bdq

HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386

Method: X-RAY DIFFRACTION D_max: 61.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bdq
deposition_date	1998-05-10
title	HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386
keywords	HYDROLASE, AIDS, POLYPROTEIN, ASPARTYL PROTEASE, ACID PROTEASE, HYDROXYETHYLENE ISOSTERE INHIBITOR, SUBSTRATE ANALOGUE INHIBITOR; HYDROLASE
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	18.32 Å
rg_electron	17.29 Å
i0	7632910.00
molecular_weight	21871.0 kDa
excluded_volume	28190 Å³
envelope_volume	32102 Å³
shell_volume	15881 Å³
envelope_diameter	63.1 Å
shell_rg	23.17 Å
envelope_rg	17.70 Å
shape_rg	17.29 Å
total_rg	18.35 Å
total_atoms	1540
n_residues	198
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	61.0 Å
rg_real	18.30 Å
rg_real_error	0.38 Å
i0_real	7.6330e+06
i0_real_error	8.0960e+04
rg_reciprocal	18.30 Å
i0_reciprocal	7633000.0000
total_estimate	0.6393
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	21.4 Å
skewness	0.369
kurtosis	-0.208
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0000
highest_alpha	3677000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.774; Stabil: 1.000; Sysdev: 0.330; Positv: 1.000; Valcen: 0.997; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	HIV-1 PROTEASE
formula_weight	10683.6 kDa
ec_number	3.4.23.16
mutation	T31S, V32I, L33V, E34A, E35G, M36I, S37E, I47V, V82I
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	1583

PQITLWQRPLVTIKIGGQLKEALLDTGADDSIVAGIELPGRWKPKMVGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPINIIGRNLLTQIGCTLNF

Source

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

description	;(2R,4S,5S,1'S)-2-PHENYLMETHYL-4-HYDROXY-5-(TERT-BUTOXYCARBONYL)AMINO-6-PHENYL HEXANOYL-N-(1'-IMIDAZO-2-YL)-2'-METHYLPROPANAMIDE ;
formula_weight	534.7 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	43

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6. Citations (2)

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length_a	62.910 Å
length_b	62.910 Å
length_c	83.560 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 61
int_tables_number	169
crystal_system	—

resolution	2.500 Å
resolution_low	20.000 Å
r_factor	0.1910
r_work	0.1910
r_free	0.2610

fit	/app/data/saxs_computation/bd/1bdq/1bdq.fit
pddf	/app/data/pr_computation/bd/1bdq/1bdq.pr.out
profile	/app/data/saxs_computation/bd/1bdq/1bdq.dat

HIV-1 (2:31-37, 47, 82) PROTEASE COMPLEXED WITH INHIBITOR SB203386

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