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9uoa

Crystal structure of HIV-1 Reverse Transcriptase RNase H domain complexed with a galloyl inhibitor

Method: X-RAY DIFFRACTION D_max: 55.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uoa
deposition_date	2025-04-25
title	Crystal structure of HIV-1 Reverse Transcriptase RNase H domain complexed with a galloyl inhibitor
keywords	Inhibitor, Complex, RNase, VIRAL PROTEIN; VIRAL PROTEIN
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	16.12 Å
rg_electron	15.12 Å
i0	10107700.00
molecular_weight	15719.0 kDa
excluded_volume	15155 Å³
envelope_volume	24253 Å³
shell_volume	13610 Å³
envelope_diameter	57.2 Å
shell_rg	20.99 Å
envelope_rg	15.67 Å
shape_rg	15.10 Å
total_rg	16.00 Å
total_atoms	1186
n_residues	146
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	55.6 Å
rg_real	16.06 Å
rg_real_error	0.40 Å
i0_real	1.0110e+07
i0_real_error	1.2320e+05
rg_reciprocal	16.07 Å
i0_reciprocal	10110000.0000
total_estimate	0.7859
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	20.4 Å
skewness	0.298
kurtosis	-0.224
angular_range	— – 0.4950 Å⁻¹
current_alpha	0.0000
highest_alpha	2486000.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.746; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	Reverse transcriptase/RNaseH
formula_weight	16832.3 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1225

GPGGSMYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIITQWIHNWKKRGWKTPVKNVDLVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLF

Source

organism	Human immunodeficiency virus 1
common_name	HIV-1
ncbi_taxonomy_id	11676
host_organism	Escherichia coli

Entity 2 non-polymer

description	MANGANESE (II) ION
formula_weight	54.9 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	~{N}-[4-[4-[3,4,5-tris(oxidanyl)phenyl]carbonylpiperazin-1-yl]sulfonylphenyl]ethanamide
formula_weight	435.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	39

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6. Citations (1)

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length_a	61.255 Å
length_b	61.255 Å
length_c	83.122 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	1.960 Å
resolution_low	43.310 Å
r_factor	0.2537
r_work	0.2505
r_free	0.2816

fit	/app/data/saxs_computation/uo/9uoa/9uoa.fit
pddf	/app/data/pr_computation/uo/9uoa/9uoa.pr.out
profile	/app/data/saxs_computation/uo/9uoa/9uoa.dat