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1e38

;PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR 2 MINUTES ;

Method: X-RAY DIFFRACTION D_max: 55.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e38
deposition_date	2000-06-06
title	;PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR 2 MINUTES ;
keywords	SERINE PROTEASE, HYDROLASE, SERINE PROTEINASE; SERINE PROTEASE
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	17.93 Å
rg_electron	16.65 Å
i0	13585800.00
molecular_weight	26392.0 kDa
excluded_volume	32493 Å³
envelope_volume	36940 Å³
shell_volume	18076 Å³
envelope_diameter	54.3 Å
shell_rg	23.33 Å
envelope_rg	16.93 Å
shape_rg	16.64 Å
total_rg	17.65 Å
total_atoms	1851
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	55.6 Å
rg_real	17.78 Å
rg_real_error	0.24 Å
i0_real	1.3590e+07
i0_real_error	1.5780e+05
rg_reciprocal	17.80 Å
i0_reciprocal	13590000.0000
total_estimate	0.8188
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	23.3 Å
skewness	0.102
kurtosis	-0.457
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	3972000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.888; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.978; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ELASTASE
formula_weight	25928.0 kDa
ec_number	3.4.21.36
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B
atom_count	2007

VVGGTEAQRNSWPSQISLQYRSGSSWAHTCGGTLIRQNWVMTAAHCVDRELTFRVVVGEHNLNQNNGTEQYVGVQKIVVHPYWNTDDVAAGYDIALLRLAQSVTLNSYVQLGVLPRAGTILANNSPCYITGWGLTRTNGQLAQTLQQAYLPTVDYAICSSSSYWGSTVKNSMVCAGGDGVRSGCQGDSGGPLHCLVNGQYAVHGVTSFVSRLGCNVTRKPTVFTRVSAYISWINNVIASN

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	(2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
formula_weight	344.3 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	150

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6. Citations (5)

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length_a	51.070 Å
length_b	57.910 Å
length_c	75.590 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	1.700 Å
resolution_low	18.300 Å
r_factor	—
r_work	0.1830
r_free	0.2200

fit	/app/data/saxs_computation/e3/1e38/1e38.fit
pddf	/app/data/pr_computation/e3/1e38/1e38.pr.out
profile	/app/data/saxs_computation/e3/1e38/1e38.dat

;PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA-NITROBENZENESULPHONYL -3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR 2 MINUTES ;

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