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1bwa

HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH XV638 OF DUPONT PHARMACEUTICALS

Method: X-RAY DIFFRACTION D_max: 59.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bwa
deposition_date	1998-09-22
title	HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH XV638 OF DUPONT PHARMACEUTICALS
keywords	HIV-1 PROTEASE, HYDROLASE; 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	18.05 Å
rg_electron	17.16 Å
i0	8094170.00
molecular_weight	22355.0 kDa
excluded_volume	28640 Å³
envelope_volume	31431 Å³
shell_volume	15706 Å³
envelope_diameter	60.4 Å
shell_rg	22.93 Å
envelope_rg	17.45 Å
shape_rg	17.14 Å
total_rg	18.20 Å
total_atoms	1572
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	59.1 Å
rg_real	18.02 Å
rg_real_error	0.39 Å
i0_real	8.0940e+06
i0_real_error	9.0840e+04
rg_reciprocal	18.02 Å
i0_reciprocal	8094000.0000
total_estimate	0.8016
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	20.8 Å
skewness	0.347
kurtosis	-0.242
angular_range	— – 0.4400 Å⁻¹
current_alpha	0.0000
highest_alpha	3001000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.807; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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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	10823.7 kDa
ec_number	3.4.23.16
mutation	V82F, I84V
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	1640

PQVTLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPFNVIGRNLLTQIGCTLNF

Source

organism	Human immunodeficiency virus 1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

description	;[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3'-[[TETRAHYDRO-5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3-DIAZEPINE-1,3(2H)-D IYL] BIS(METHYLENE)]BIS[N-2-THIAZOLYLBENZAMIDE] ;
formula_weight	758.9 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	68

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6. Citations (1)

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length_a	62.800 Å
length_b	62.800 Å
length_c	83.500 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	1.900 Å
resolution_low	20.000 Å
r_factor	0.1990
r_work	0.1990
r_free	—

fit	/app/data/saxs_computation/bw/1bwa/1bwa.fit
pddf	/app/data/pr_computation/bw/1bwa/1bwa.pr.out
profile	/app/data/saxs_computation/bw/1bwa/1bwa.dat

HIV-1 PROTEASE (V82F/I84V) DOUBLE MUTANT COMPLEXED WITH XV638 OF DUPONT PHARMACEUTICALS

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