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1b0e

CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146

Method: X-RAY DIFFRACTION D_max: 60.3 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1b0e
deposition_date	1998-11-09
title	CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146
keywords	SERINE PROTEASE, FLUOROETHYL KETONES, 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	17.90 Å
rg_electron	16.66 Å
i0	13456400.00
molecular_weight	26584.0 kDa
excluded_volume	32850 Å³
envelope_volume	36835 Å³
shell_volume	18031 Å³
envelope_diameter	54.5 Å
shell_rg	23.25 Å
envelope_rg	16.93 Å
shape_rg	16.66 Å
total_rg	17.64 Å
total_atoms	1867
n_residues	240
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	60.3 Å
rg_real	17.75 Å
rg_real_error	0.32 Å
i0_real	1.3460e+07
i0_real_error	1.3910e+05
rg_reciprocal	17.77 Å
i0_reciprocal	13460000.0000
total_estimate	0.7912
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.8 Å
skewness	0.106
kurtosis	-0.472
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	4137000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.762; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.996; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PROTEIN (ELASTASE)
formula_weight	25928.0 kDa
ec_number	3.4.21.36
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2064

VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	;1-{3-METHYL-2-[4-(MORPHOLINE-4-CARBONYL)-BENZOYLAMINO]-BUTYRYL}-PYRROLIDINE-2-CARBOXYLIC ACID (3,3,4,4,4-PENTAFLUORO-1-ISOPROPYL-2-OXO-BUTYL)-AMIDE ;
formula_weight	632.6 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	197

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6. Citations (1)

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length_a	69.100 Å
length_b	69.100 Å
length_c	51.100 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	3

space_group	P 31
int_tables_number	144
crystal_system	—

resolution	1.800 Å
resolution_low	8.000 Å
r_factor	0.1800
r_work	0.1800
r_free	—

fit	/app/data/saxs_computation/b0/1b0e/1b0e.fit
pddf	/app/data/pr_computation/b0/1b0e/1b0e.pr.out
profile	/app/data/saxs_computation/b0/1b0e/1b0e.dat

CRYSTAL STRUCTURE OF PORCINE PANCREATIC ELASTASE WITH MDL 101,146

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