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1c8t

HUMAN STROMELYSIN-1 (E202Q) CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812

Method: X-RAY DIFFRACTION D_max: 72.3 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c8t
deposition_date	1999-07-29
title	HUMAN STROMELYSIN-1 (E202Q) CATALYTIC DOMAIN COMPLEXED WITH RO-26-2812
keywords	PROTEIN-INHIBITOR COMPLEX, MUTANT PROTEIN, HYDROLASE-HYDROLASE INHIBITOR COMPLEX; HYDROLASE/HYDROLASE INHIBITOR
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	22.70 Å
rg_electron	21.95 Å
i0	25015700.00
molecular_weight	38741.0 kDa
excluded_volume	48394 Å³
envelope_volume	55859 Å³
shell_volume	21535 Å³
envelope_diameter	73.9 Å
shell_rg	28.30 Å
envelope_rg	22.02 Å
shape_rg	21.94 Å
total_rg	22.77 Å
total_atoms	2724
n_residues	334
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	72.3 Å
rg_real	22.68 Å
rg_real_error	0.42 Å
i0_real	2.5020e+07
i0_real_error	3.4570e+05
rg_reciprocal	22.69 Å
i0_reciprocal	25020000.0000
total_estimate	0.9003
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	26.3 Å
skewness	0.318
kurtosis	-0.439
angular_range	— – 0.3500 Å⁻¹
current_alpha	0.0000
highest_alpha	4015000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.904; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.991

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	STROMELYSIN-1
formula_weight	18692.8 kDa
ec_number	3.4.24.17
mutation	E202Q, S252P
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	2795

FPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHQIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYGPPPDP

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	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	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	71

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6. Citations (1)

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length_a	120.100 Å
length_b	47.000 Å
length_c	54.900 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	20.000 Å
r_factor	0.2200
r_work	—
r_free	—

fit	/app/data/saxs_computation/c8/1c8t/1c8t.fit
pddf	/app/data/pr_computation/c8/1c8t/1c8t.pr.out
profile	/app/data/saxs_computation/c8/1c8t/1c8t.dat