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1eqg

THE 2.6 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH IBUPROFEN

Method: X-RAY DIFFRACTION D_max: 100.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eqg
deposition_date	2000-04-04
title	THE 2.6 ANGSTROM MODEL OF OVINE COX-1 COMPLEXED WITH IBUPROFEN
keywords	EGF DOMAIN, NSAID Binding, Ibuprofen, Membrane-binding Domain, Cyclooxygenase, Peroxidase, Oxidoreductase, Dioxygenase; OXIDOREDUCTASE
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	32.25 Å
rg_electron	31.35 Å
i0	248616000.00
molecular_weight	131410.0 kDa
excluded_volume	166210 Å³
envelope_volume	194910 Å³
shell_volume	49854 Å³
envelope_diameter	104.3 Å
shell_rg	40.09 Å
envelope_rg	31.23 Å
shape_rg	31.33 Å
total_rg	32.11 Å
total_atoms	9270
n_residues	1102
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	100.0 Å
rg_real	32.10 Å
rg_real_error	0.64 Å
i0_real	2.4860e+08
i0_real_error	4.0050e+06
rg_reciprocal	32.17 Å
i0_reciprocal	248600000.0000
total_estimate	0.8311
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	38.8 Å
skewness	0.208
kurtosis	-0.495
angular_range	— – 0.2450 Å⁻¹
current_alpha	0.0000
highest_alpha	79440000.0000
n_real_points	50
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.936; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	PROSTAGLANDIN H2 SYNTHASE-1
formula_weight	66595.3 kDa
ec_number	1.14.99.1
src_method	nat
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	9521

PVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMGTKGKKQLPDAEFLSRRFLLRRKFIPDPQGTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL

Entity 2 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	10

Entity 3 non-polymer

description	octyl beta-D-glucopyranoside
formula_weight	292.4 kDa
src_method	man
entity_count	3

Entity 4 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	2

Entity 5 non-polymer

description	IBUPROFEN
formula_weight	206.3 kDa
src_method	syn
entity_count	2

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	251

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6. Citations (1)

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length_a	98.650 Å
length_b	204.990 Å
length_c	221.960 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	I 2 2 2
int_tables_number	23
crystal_system	—

resolution	2.610 Å
resolution_low	36.870 Å
r_factor	0.2230
r_work	0.2230
r_free	0.2500

fit	/app/data/saxs_computation/eq/1eqg/1eqg.fit
pddf	/app/data/pr_computation/eq/1eqg/1eqg.pr.out
profile	/app/data/saxs_computation/eq/1eqg/1eqg.dat