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1aqx

GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX

Method: X-RAY DIFFRACTION D_max: 116.1 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1aqx
deposition_date	1997-08-03
title	GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX
keywords	TRANSFERASE, GLUTATHIONE S-TRANSFERASE, CLASS PI, TRANSITION STATE, transferase-substrate complex; transferase/substrate
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	35.32 Å
rg_electron	35.29 Å
i0	135958000.00
molecular_weight	95361.0 kDa
excluded_volume	119970 Å³
envelope_volume	149480 Å³
shell_volume	36706 Å³
envelope_diameter	119.6 Å
shell_rg	39.85 Å
envelope_rg	34.95 Å
shape_rg	35.29 Å
total_rg	35.63 Å
total_atoms	6712
n_residues	832
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	116.1 Å
rg_real	35.58 Å
rg_real_error	0.91 Å
i0_real	1.3600e+08
i0_real_error	2.2520e+06
rg_reciprocal	35.43 Å
i0_reciprocal	135900000.0000
total_estimate	0.8089
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	30.9 Å
skewness	0.452
kurtosis	-0.641
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	87740000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.683; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.794; Smooth: 0.668

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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	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	7262

PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	1-(S-GLUTATHIONYL)-2,4,6-TRINITROCYCLOHEXA-2,5-DIENE
formula_weight	520.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	2-(N-MORPHOLINO)-ETHANESULFONIC ACID
formula_weight	195.2 kDa
src_method	syn
entity_count	4

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	550

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6. Citations (2)

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length_a	89.590 Å
length_b	72.570 Å
length_c	69.340 Å
angle_alpha	90.00 °
angle_beta	90.11 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.000 Å
resolution_low	7.000 Å
r_factor	0.2015
r_work	0.2015
r_free	0.2830

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

GLUTATHIONE S-TRANSFERASE IN COMPLEX WITH MEISENHEIMER COMPLEX

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