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1dif

HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285

Method: X-RAY DIFFRACTION D_max: 61.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dif
deposition_date	1995-10-09
title	HIV-1 PROTEASE IN COMPLEX WITH A DIFLUOROKETONE CONTAINING INHIBITOR A79285
keywords	ASPARTIC PROTEINASE; ASPARTIC PROTEINASE
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	18.25 Å
rg_electron	17.27 Å
i0	8183150.00
molecular_weight	22577.0 kDa
excluded_volume	28970 Å³
envelope_volume	32582 Å³
shell_volume	16087 Å³
envelope_diameter	63.6 Å
shell_rg	23.13 Å
envelope_rg	17.68 Å
shape_rg	17.26 Å
total_rg	18.30 Å
total_atoms	3260
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	61.4 Å
rg_real	18.23 Å
rg_real_error	0.47 Å
i0_real	8.1830e+06
i0_real_error	1.1110e+05
rg_reciprocal	18.23 Å
i0_reciprocal	8183000.0000
total_estimate	0.7932
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	20.7 Å
skewness	0.358
kurtosis	-0.217
angular_range	— – 0.4350 Å⁻¹
current_alpha	0.0000
highest_alpha	3415000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.770; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	HIV-1 PROTEASE
formula_weight	10803.8 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3731

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Source

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

description	BETA-MERCAPTOETHANOL
formula_weight	78.1 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	;N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDROXY-4-[3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRYLAMINO]-5-PHENYL-PENTYL}-3-METHYL-2-(3-METHYL-3-PYRIDIN-2-YLMETHYL-UREIDO)-BUTYRAMIDE ;
formula_weight	831.0 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	157

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6. Citations (1)

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length_a	52.000 Å
length_b	59.900 Å
length_c	62.100 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	1.700 Å
resolution_low	10.000 Å
r_factor	0.1980
r_work	0.1980
r_free	—

fit	/app/data/saxs_computation/di/1dif/1dif.fit
pddf	/app/data/pr_computation/di/1dif/1dif.pr.out
profile	/app/data/saxs_computation/di/1dif/1dif.dat