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1b0f

CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL ELASTASE WITH MDL 101, 146

Method: X-RAY DIFFRACTION D_max: 53.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1b0f
deposition_date	1998-11-09
title	CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL 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	17.54 Å
rg_electron	16.28 Å
i0	11543300.00
molecular_weight	24964.0 kDa
excluded_volume	31143 Å³
envelope_volume	34658 Å³
shell_volume	17363 Å³
envelope_diameter	54.1 Å
shell_rg	22.88 Å
envelope_rg	16.60 Å
shape_rg	16.28 Å
total_rg	17.34 Å
total_atoms	1750
n_residues	218
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	53.9 Å
rg_real	17.40 Å
rg_real_error	0.22 Å
i0_real	1.1540e+07
i0_real_error	1.2810e+05
rg_reciprocal	17.42 Å
i0_reciprocal	11540000.0000
total_estimate	0.8229
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	22.3 Å
skewness	0.107
kurtosis	-0.455
angular_range	— – 0.4550 Å⁻¹
current_alpha	0.0000
highest_alpha	3758000.0000
n_real_points	76
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.903; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.986; 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	23233.8 kDa
ec_number	3.4.21.37
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1784

IVGGRRARPHAWPFMVSLQLAGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFEDGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ

Entity 2 branched

description	2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose
formula_weight	570.5 kDa
src_method	man
entity_count	2

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	34

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6. Citations (1)

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length_a	75.800 Å
length_b	75.800 Å
length_c	108.500 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 43 2 2
int_tables_number	95
crystal_system	—

resolution	3.000 Å
resolution_low	8.000 Å
r_factor	0.1600
r_work	0.1600
r_free	—

fit	/app/data/saxs_computation/b0/1b0f/1b0f.fit
pddf	/app/data/pr_computation/b0/1b0f/1b0f.pr.out
profile	/app/data/saxs_computation/b0/1b0f/1b0f.dat

CRYSTAL STRUCTURE OF HUMAN NEUTROPHIL 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