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18gs

GLUTATHIONE S-TRANSFERASE P1-1 COMPLEXED WITH 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE

Method: X-RAY DIFFRACTION D_max: 64.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	18gs
deposition_date	1997-12-07
title	GLUTATHIONE S-TRANSFERASE P1-1 COMPLEXED WITH 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE
keywords	GLUTATHIONE TRANSFERASE, DINITROBENZYL-GLUTATHIONE, DETOXIFICATION, TRANSFERASE; TRANSFERASE
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	21.92 Å
rg_electron	20.88 Å
i0	36622500.00
molecular_weight	47586.0 kDa
excluded_volume	59934 Å³
envelope_volume	68274 Å³
shell_volume	26275 Å³
envelope_diameter	67.4 Å
shell_rg	28.29 Å
envelope_rg	20.95 Å
shape_rg	20.87 Å
total_rg	21.82 Å
total_atoms	3350
n_residues	416
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	64.6 Å
rg_real	21.73 Å
rg_real_error	0.25 Å
i0_real	3.6620e+07
i0_real_error	4.5750e+05
rg_reciprocal	21.77 Å
i0_reciprocal	36620000.0000
total_estimate	0.9072
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	28.0 Å
skewness	0.095
kurtosis	-0.513
angular_range	— – 0.3600 Å⁻¹
current_alpha	0.0000
highest_alpha	10460000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.946; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.976; Smooth: 0.974

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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	23377.8 kDa
ec_number	2.5.1.18
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	3907

MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	GLUTATHIONE S-(2,4 DINITROBENZENE)
formula_weight	473.4 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	557

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6. Citations (1)

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length_a	78.502 Å
length_b	89.635 Å
length_c	68.907 Å
angle_alpha	90.00 °
angle_beta	97.54 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.900 Å
resolution_low	15.000 Å
r_factor	0.1810
r_work	0.1810
r_free	0.2380

fit	/app/data/saxs_computation/8g/18gs/18gs.fit
pddf	/app/data/pr_computation/8g/18gs/18gs.pr.out
profile	/app/data/saxs_computation/8g/18gs/18gs.dat

GLUTATHIONE S-TRANSFERASE P1-1 COMPLEXED WITH 1-(S-GLUTATHIONYL)-2,4-DINITROBENZENE

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