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1aqv

GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTATHIONE

Method: X-RAY DIFFRACTION D_max: 64.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aqv
deposition_date	1997-08-01
title	GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTATHIONE
keywords	TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX, CLASS PI; TRANSFERASE/TRANSFERASE 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	21.98 Å
rg_electron	21.08 Å
i0	62263700.00
molecular_weight	45129.0 kDa
excluded_volume	46811 Å³
envelope_volume	69083 Å³
shell_volume	26395 Å³
envelope_diameter	65.9 Å
shell_rg	28.40 Å
envelope_rg	21.08 Å
shape_rg	21.07 Å
total_rg	21.78 Å
total_atoms	4076
n_residues	418
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	64.4 Å
rg_real	21.79 Å
rg_real_error	0.22 Å
i0_real	6.2260e+07
i0_real_error	6.8600e+05
rg_reciprocal	21.83 Å
i0_reciprocal	62260000.0000
total_estimate	0.9118
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.9 Å
skewness	0.090
kurtosis	-0.537
angular_range	— – 0.3600 Å⁻¹
current_alpha	0.0000
highest_alpha	12770000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.958; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.979; Smooth: 0.998

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	GLUTATHIONE S-TRANSFERASE
formula_weight	23246.6 kDa
ec_number	2.5.1.18
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4817

PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-(4-bromobenzyl)-L-cysteinylglycine
formula_weight	477.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	247

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6. Citations (1)

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length_a	80.660 Å
length_b	90.070 Å
length_c	69.570 Å
angle_alpha	90.00 °
angle_beta	99.19 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.940 Å
resolution_low	7.000 Å
r_factor	0.1940
r_work	0.1940
r_free	0.2520

fit	/app/data/saxs_computation/aq/1aqv/1aqv.fit
pddf	/app/data/pr_computation/aq/1aqv/1aqv.pr.out
profile	/app/data/saxs_computation/aq/1aqv/1aqv.dat

GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH P-BROMOBENZYLGLUTATHIONE

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