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13gs

GLUTATHIONE S-TRANSFERASE COMPLEXED WITH SULFASALAZINE

Method: X-RAY DIFFRACTION D_max: 64.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	13gs
deposition_date	1997-11-20
title	GLUTATHIONE S-TRANSFERASE COMPLEXED WITH SULFASALAZINE
keywords	COMPLEX (TRANSFERASE-SULFASALAZINE), TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX; 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	22.16 Å
rg_electron	21.12 Å
i0	37880800.00
molecular_weight	48475.0 kDa
excluded_volume	61034 Å³
envelope_volume	70022 Å³
shell_volume	26606 Å³
envelope_diameter	66.8 Å
shell_rg	28.55 Å
envelope_rg	21.19 Å
shape_rg	21.11 Å
total_rg	22.04 Å
total_atoms	3409
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	64.9 Å
rg_real	21.97 Å
rg_real_error	0.23 Å
i0_real	3.7880e+07
i0_real_error	4.4870e+05
rg_reciprocal	22.00 Å
i0_reciprocal	37880000.0000
total_estimate	0.9100
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	28.1 Å
skewness	0.096
kurtosis	-0.518
angular_range	— – 0.3600 Å⁻¹
current_alpha	0.0000
highest_alpha	10050000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.954; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

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	3591

MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	GLUTATHIONE
formula_weight	307.3 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)SULFONYL]PHENYL)AZO)BENZOIC ACID
formula_weight	398.4 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	3

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	182

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6. Citations (1)

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length_a	79.455 Å
length_b	91.107 Å
length_c	69.559 Å
angle_alpha	90.00 °
angle_beta	98.44 °
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	40.000 Å
r_factor	0.1930
r_work	0.1930
r_free	0.2220

fit	/app/data/saxs_computation/3g/13gs/13gs.fit
pddf	/app/data/pr_computation/3g/13gs/13gs.pr.out
profile	/app/data/saxs_computation/3g/13gs/13gs.dat