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1ciz

X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY

Method: X-RAY DIFFRACTION D_max: 49.8 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ciz
deposition_date	1999-04-06
title	X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY
keywords	MATRIX METALLOPROTEINASE, MMP-3, NON-PEPTIDE INHIBITOR, METALLOPROTEINASE; METALLOPROTEINASE
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	16.22 Å
rg_electron	14.92 Å
i0	7207110.00
molecular_weight	19707.0 kDa
excluded_volume	24573 Å³
envelope_volume	26601 Å³
shell_volume	14746 Å³
envelope_diameter	49.7 Å
shell_rg	21.18 Å
envelope_rg	15.21 Å
shape_rg	14.90 Å
total_rg	16.10 Å
total_atoms	1385
n_residues	168
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	49.8 Å
rg_real	16.08 Å
rg_real_error	0.19 Å
i0_real	7.2070e+06
i0_real_error	7.3520e+04
rg_reciprocal	16.10 Å
i0_reciprocal	7207000.0000
total_estimate	0.8968
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	21.1 Å
skewness	0.049
kurtosis	-0.465
angular_range	— – 0.4900 Å⁻¹
current_alpha	0.0000
highest_alpha	1136000.0000
n_real_points	79
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.901; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.974; Smooth: 0.979

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	PROTEIN (STROMELYSIN-1)
formula_weight	18887.0 kDa
ec_number	3.4.24.17
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1532

FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPP

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	3

Entity 4 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID
formula_weight	503.6 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	147

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6. Citations (1)

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length_a	69.370 Å
length_b	69.370 Å
length_c	74.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	1.640 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.2090
r_free	0.2450

fit	/app/data/saxs_computation/ci/1ciz/1ciz.fit
pddf	/app/data/pr_computation/ci/1ciz/1ciz.pr.out
profile	/app/data/saxs_computation/ci/1ciz/1ciz.dat