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1dw6

Structural and kinetic analysis of drug resistant mutants of HIV-1 protease

Method: X-RAY DIFFRACTION D_max: 62.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1dw6
deposition_date	2000-01-24
title	Structural and kinetic analysis of drug resistant mutants of HIV-1 protease
keywords	HIV-1 PROTEASE, 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	18.01 Å
rg_electron	17.28 Å
i0	16047100.00
molecular_weight	20631.0 kDa
excluded_volume	20151 Å³
envelope_volume	32283 Å³
shell_volume	15996 Å³
envelope_diameter	61.0 Å
shell_rg	23.01 Å
envelope_rg	17.58 Å
shape_rg	17.28 Å
total_rg	17.99 Å
total_atoms	1571
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	62.1 Å
rg_real	17.99 Å
rg_real_error	0.43 Å
i0_real	1.6050e+07
i0_real_error	2.2020e+05
rg_reciprocal	17.99 Å
i0_reciprocal	16050000.0000
total_estimate	0.7854
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	19.3 Å
skewness	0.370
kurtosis	-0.276
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	6246000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.745; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.983; 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	10758.7 kDa
ec_number	3.4.23.16
mutation	Q7K, L33I, L63I, C67A, L90M, C95A
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	C,D
atom_count	1607

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLMTQIGATLNF

Source

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

description	;N-[(2R)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide ;
formula_weight	833.1 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	36

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6. Citations (1)

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length_a	52.018 Å
length_b	59.566 Å
length_c	61.976 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	1.880 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.2180
r_free	0.2490

fit	/app/data/saxs_computation/dw/1dw6/1dw6.fit
pddf	/app/data/pr_computation/dw/1dw6/1dw6.pr.out
profile	/app/data/saxs_computation/dw/1dw6/1dw6.dat

Structural and kinetic analysis of drug resistant mutants of HIV-1 protease

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