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1c3i

HUMAN STROMELYSIN-1 CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812

Method: X-RAY DIFFRACTION D_max: 81.7 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c3i
deposition_date	1999-07-27
title	HUMAN STROMELYSIN-1 CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812
keywords	stromelysin-1, site mutant (GLU202-GLN), 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	23.54 Å
rg_electron	23.03 Å
i0	26545400.00
molecular_weight	39383.0 kDa
excluded_volume	49108 Å³
envelope_volume	58072 Å³
shell_volume	22053 Å³
envelope_diameter	87.6 Å
shell_rg	29.11 Å
envelope_rg	23.48 Å
shape_rg	23.04 Å
total_rg	23.78 Å
total_atoms	2770
n_residues	343
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	81.7 Å
rg_real	23.73 Å
rg_real_error	0.62 Å
i0_real	2.6550e+07
i0_real_error	3.8350e+05
rg_reciprocal	23.69 Å
i0_reciprocal	26540000.0000
total_estimate	0.5481
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	24.3 Å
skewness	0.596
kurtosis	-0.096
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	10150000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.617; Stabil: 1.000; Sysdev: 0.154; Positv: 1.000; Valcen: 0.810; 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	2983

FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDSPET

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606

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	2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
formula_weight	457.6 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	213

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6. Citations (1)

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length_a	37.730 Å
length_b	78.060 Å
length_c	105.740 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	1.830 Å
resolution_low	20.000 Å
r_factor	0.2030
r_work	—
r_free	—

fit	/app/data/saxs_computation/c3/1c3i/1c3i.fit
pddf	/app/data/pr_computation/c3/1c3i/1c3i.pr.out
profile	/app/data/saxs_computation/c3/1c3i/1c3i.dat