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1d5j

CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A THIAZEPINE BASED INHIBITOR.

Method: X-RAY DIFFRACTION D_max: 81.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1d5j
deposition_date	1999-10-07
title	CRYSTAL STRUCTURE OF MMP3 COMPLEXED WITH A THIAZEPINE BASED INHIBITOR.
keywords	MIXED ALPHA BETA STRUCTURE, ZINC PROTEASE, INHIBITED, HYDROLASE; HYDROLASE
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	23.36 Å
rg_electron	22.90 Å
i0	26854200.00
molecular_weight	39588.0 kDa
excluded_volume	49295 Å³
envelope_volume	57718 Å³
shell_volume	22025 Å³
envelope_diameter	83.9 Å
shell_rg	28.86 Å
envelope_rg	23.27 Å
shape_rg	22.92 Å
total_rg	23.60 Å
total_atoms	2780
n_residues	342
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	81.4 Å
rg_real	23.53 Å
rg_real_error	0.65 Å
i0_real	2.6850e+07
i0_real_error	3.9760e+05
rg_reciprocal	23.49 Å
i0_reciprocal	26850000.0000
total_estimate	0.7541
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.8 Å
skewness	0.574
kurtosis	-0.143
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	9797000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.650; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.850; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	STROMELYSIN-1
formula_weight	19416.5 kDa
ec_number	3.4.24.17
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2869

FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET

Source

organism	Homo sapiens
common_name	Human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	6

Entity 4 non-polymer

description	N-HYDROXY-4-[(4-METHOXYLPHENYL)SULFONYL]-2,2-DIMETHYL-HEXAHYDRO-1,4-THIAZEPINE-3(S)-CARBOXAMIDE
formula_weight	374.5 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	89

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6. Citations (1)

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length_a	37.780 Å
length_b	78.540 Å
length_c	105.270 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.600 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.2370
r_free	0.2570

fit	/app/data/saxs_computation/d5/1d5j/1d5j.fit
pddf	/app/data/pr_computation/d5/1d5j/1d5j.pr.out
profile	/app/data/saxs_computation/d5/1d5j/1d5j.dat