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1cx2

CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558

Method: X-RAY DIFFRACTION D_max: 142.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cx2
deposition_date	1996-12-17
title	CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558
keywords	;PEROXIDASE, DIOXYGENASE, CYCLOOXYGENASE, NONSTEROIDAL ANTIINFLAMMATORY DRUGS, INFLAMMATION, ARTHRITIS, PROSTAGLANDIN, PROSTAGLANDIN SYNTHASE, OXIDOREDUCTASE ;; 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	44.77 Å
rg_electron	44.48 Å
i0	935502000.00
molecular_weight	260260.0 kDa
excluded_volume	327570 Å³
envelope_volume	412060 Å³
shell_volume	75460 Å³
envelope_diameter	151.2 Å
shell_rg	51.13 Å
envelope_rg	43.57 Å
shape_rg	44.47 Å
total_rg	44.81 Å
total_atoms	22376
n_residues	2208
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	142.9 Å
rg_real	44.72 Å
rg_real_error	0.97 Å
i0_real	9.3550e+08
i0_real_error	1.6690e+07
rg_reciprocal	44.77 Å
i0_reciprocal	935500000.0000
total_estimate	0.8831
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	49.0 Å
skewness	0.254
kurtosis	-0.562
angular_range	— – 0.1750 Å⁻¹
current_alpha	0.0001
highest_alpha	176200000.0000
n_real_points	36
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.944; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.646

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CYCLOOXYGENASE-2
formula_weight	67318.7 kDa
ec_number	1.14.99.1
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	22376

ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVHYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHQRVCDILKQEHPEWGDEQLFQTSKLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQDPQPTKTATINASASHSRLDDINPTVLIKRRSTEL

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	FALL ARMYWORM, SPODOPTERA FRUGIPERDA INSECT CELLS

Entity 2 non-polymer

description	2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	221.2 kDa
src_method	man
entity_count	12

Entity 3 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHYL-5-PARABROMOPHENYLPYRAZOLE
formula_weight	446.2 kDa
src_method	syn
entity_count	4

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6. Citations (2)

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length_a	180.340 Å
length_b	133.920 Å
length_c	121.140 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 21 21 2
int_tables_number	18
crystal_system	—

resolution	3.000 Å
resolution_low	8.000 Å
r_factor	0.2160
r_work	0.2160
r_free	0.2180

fit	/app/data/saxs_computation/cx/1cx2/1cx2.fit
pddf	/app/data/pr_computation/cx/1cx2/1cx2.pr.out
profile	/app/data/saxs_computation/cx/1cx2/1cx2.dat

CYCLOOXYGENASE-2 (PROSTAGLANDIN SYNTHASE-2) COMPLEXED WITH A SELECTIVE INHIBITOR, SC-558

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