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1d4y

HIV-1 PROTEASE TRIPLE MUTANT/TIPRANAVIR COMPLEX

Method: X-RAY DIFFRACTION D_max: 59.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1d4y
deposition_date	1999-10-06
title	HIV-1 PROTEASE TRIPLE 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	18.04 Å
rg_electron	17.05 Å
i0	7646560.00
molecular_weight	21779.0 kDa
excluded_volume	27933 Å³
envelope_volume	31166 Å³
shell_volume	15672 Å³
envelope_diameter	60.1 Å
shell_rg	22.81 Å
envelope_rg	17.33 Å
shape_rg	17.06 Å
total_rg	18.01 Å
total_atoms	1530
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	59.9 Å
rg_real	18.00 Å
rg_real_error	0.31 Å
i0_real	7.6470e+06
i0_real_error	9.9640e+04
rg_reciprocal	18.01 Å
i0_reciprocal	7647000.0000
total_estimate	0.8763
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	20.2 Å
skewness	0.335
kurtosis	-0.267
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	2912000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.805; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.972

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEIN (HIV-1 PROTEASE)
formula_weight	10804.8 kDa
ec_number	3.4.23.16
mutation	Q7K, L33I, L63I
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	1737

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Source

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

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

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	207

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6. Citations (1)

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length_a	59.785 Å
length_b	87.503 Å
length_c	46.458 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	1.970 Å
resolution_low	10.000 Å
r_factor	0.1740
r_work	—
r_free	0.2160

fit	/app/data/saxs_computation/d4/1d4y/1d4y.fit
pddf	/app/data/pr_computation/d4/1d4y/1d4y.pr.out
profile	/app/data/saxs_computation/d4/1d4y/1d4y.dat

HIV-1 PROTEASE TRIPLE 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