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1a86

MMP8 WITH MALONIC AND ASPARTIC ACID BASED INHIBITOR

Method: X-RAY DIFFRACTION D_max: 46.7 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a86
deposition_date	1998-04-03
title	MMP8 WITH MALONIC AND ASPARTIC ACID BASED INHIBITOR
keywords	COLLAGENASE, MATRIX METALLOPROTEINASE, MALONIC ACID, MMP8, 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	15.60 Å
rg_electron	14.47 Å
i0	11559400.00
molecular_weight	16967.0 kDa
excluded_volume	16368 Å³
envelope_volume	24442 Å³
shell_volume	14015 Å³
envelope_diameter	44.6 Å
shell_rg	20.63 Å
envelope_rg	14.71 Å
shape_rg	14.43 Å
total_rg	15.37 Å
total_atoms	1282
n_residues	158
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	46.7 Å
rg_real	15.47 Å
rg_real_error	0.19 Å
i0_real	1.1560e+07
i0_real_error	1.0780e+05
rg_reciprocal	15.48 Å
i0_reciprocal	11560000.0000
total_estimate	0.9044
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	20.7 Å
skewness	0.052
kurtosis	-0.504
angular_range	— – 0.5000 Å⁻¹
current_alpha	0.0000
highest_alpha	1995000.0000
n_real_points	80
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.930; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.978; Smooth: 0.987

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	MMP-8
formula_weight	17612.1 kDa
ec_number	3.4.24.34
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1282

NPKWERTNLTYRIRNYTPQLSEAEVERAIKDAFELWSVASPLIFTRISQGEADINIAFYQRDHGDNSPFDGPNGILAHAFQPGQGIGGDAHFDAEETWTNTSANYNLFLVAAHEFGHSLGLAHSSDPGALMYPNYAFRETSNYSLPQDDIDGIQAIYG

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606

Entity 2 non-polymer

description	N-benzyl-N~2~-[(2R)-2-(hydroxycarbamoyl)-4-methylpentanoyl]-L-alpha-asparagine
formula_weight	379.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	2

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6. Citations (1)

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length_a	33.140 Å
length_b	69.430 Å
length_c	72.620 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.000 Å
resolution_low	— Å
r_factor	—
r_work	—
r_free	—

fit	/app/data/saxs_computation/a8/1a86/1a86.fit
pddf	/app/data/pr_computation/a8/1a86/1a86.pr.out
profile	/app/data/saxs_computation/a8/1a86/1a86.dat

MMP8 WITH MALONIC AND ASPARTIC ACID BASED INHIBITOR

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