HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX

Method: X-RAY DIFFRACTION D_max: 62.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1d4s
deposition_date	1999-10-05
title	HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX
keywords	HYDROLASE, ACID PROTEASE, ASPARTYL PROTEASE; 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	18.13 Å
rg_electron	17.12 Å
i0	8021170.00
molecular_weight	22260.0 kDa
excluded_volume	28540 Å³
envelope_volume	31696 Å³
shell_volume	15813 Å³
envelope_diameter	63.5 Å
shell_rg	23.03 Å
envelope_rg	17.55 Å
shape_rg	17.11 Å
total_rg	18.17 Å
total_atoms	1564
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	62.5 Å
rg_real	18.11 Å
rg_real_error	0.46 Å
i0_real	8.0210e+06
i0_real_error	1.0850e+05
rg_reciprocal	18.11 Å
i0_reciprocal	8021000.0000
total_estimate	0.7793
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	20.3 Å
skewness	0.372
kurtosis	-0.170
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	3104000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.714; Stabil: 0.997; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

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6. Citations (1)

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length_a	58.730 Å
length_b	86.680 Å
length_c	46.210 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	2.500 Å
resolution_low	10.000 Å
r_factor	—
r_work	—
r_free	0.2940

description	PROTEIN (HIV-1 PROTEASE)
formula_weight	10837.8 kDa
ec_number	3.4.23.16
mutation	V82F, I84V
src_method	man
entity_count	2

type	polypeptide(L)
strand_id	A,B
atom_count	1697

HIV-1 PROTEASE V82F/I84V DOUBLE MUTANT/TIPRANAVIR COMPLEX

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Source

Entity 2 non-polymer

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

description	;N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE ;
formula_weight	602.7 kDa
src_method	syn
entity_count	1

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	133

fit	/app/data/saxs_computation/d4/1d4s/1d4s.fit
pddf	/app/data/pr_computation/d4/1d4s/1d4s.pr.out
profile	/app/data/saxs_computation/d4/1d4s/1d4s.dat