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1e34

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

Method: X-RAY DIFFRACTION D_max: 54.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e34
deposition_date	2000-06-06
title	;PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA- TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID) PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR ONE MINUTE ;
keywords	HYDROLASE(SERINE PROTEASE), SERINE PROTEASE, HYDROLASE, SERINE PROTEINASE; HYDROLASE(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	17.77 Å
rg_electron	16.49 Å
i0	13430300.00
molecular_weight	26361.0 kDa
excluded_volume	32504 Å³
envelope_volume	36224 Å³
shell_volume	17871 Å³
envelope_diameter	53.5 Å
shell_rg	23.24 Å
envelope_rg	16.79 Å
shape_rg	16.49 Å
total_rg	17.50 Å
total_atoms	1849
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	54.6 Å
rg_real	17.62 Å
rg_real_error	0.22 Å
i0_real	1.3430e+07
i0_real_error	1.4400e+05
rg_reciprocal	17.64 Å
i0_reciprocal	13430000.0000
total_estimate	0.9002
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	22.6 Å
skewness	0.105
kurtosis	-0.462
angular_range	— – 0.4500 Å⁻¹
current_alpha	0.0000
highest_alpha	3621000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.905; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; Smooth: 0.999

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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	2004

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-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
formula_weight	313.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	149

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6. Citations (5)

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length_a	50.430 Å
length_b	57.540 Å
length_c	74.390 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	1.800 Å
resolution_low	19.620 Å
r_factor	—
r_work	0.1900
r_free	0.2180

fit	/app/data/saxs_computation/e3/1e34/1e34.fit
pddf	/app/data/pr_computation/e3/1e34/1e34.pr.out
profile	/app/data/saxs_computation/e3/1e34/1e34.dat

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

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