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1f2b

CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III)

Method: X-RAY DIFFRACTION D_max: 54.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1f2b
deposition_date	2000-05-23
title	CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III)
keywords	;cysteine protease, covalent inhibitor, vinyl sulfone-derived, P1' pocket, 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	17.11 Å
rg_electron	15.98 Å
i0	10514600.00
molecular_weight	23335.0 kDa
excluded_volume	28758 Å³
envelope_volume	31367 Å³
shell_volume	16244 Å³
envelope_diameter	56.0 Å
shell_rg	22.30 Å
envelope_rg	16.28 Å
shape_rg	15.97 Å
total_rg	17.00 Å
total_atoms	1639
n_residues	215
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	54.7 Å
rg_real	17.00 Å
rg_real_error	0.35 Å
i0_real	1.0510e+07
i0_real_error	1.2010e+05
rg_reciprocal	17.01 Å
i0_reciprocal	10510000.0000
total_estimate	0.8035
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.3 Å
skewness	0.170
kurtosis	-0.375
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	2603000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.827; Stabil: 0.989; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	CRUZAIN
formula_weight	22715.1 kDa
ec_number	3.4.22.-
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1705

APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG

Source

organism	Trypanosoma cruzi
ncbi_taxonomy_id	5693
host_organism	Escherichia coli

Entity 2 non-polymer

description	3-[N-[BENZYLOXYCARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID 4-NITRO-PHENYL ESTER
formula_weight	645.7 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	66

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6. Citations (2)

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length_a	45.180 Å
length_b	51.360 Å
length_c	45.560 Å
angle_alpha	90.00 °
angle_beta	116.17 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.800 Å
resolution_low	30.000 Å
r_factor	—
r_work	0.1730
r_free	0.2030

fit	/app/data/saxs_computation/f2/1f2b/1f2b.fit
pddf	/app/data/pr_computation/f2/1f2b/1f2b.pr.out
profile	/app/data/saxs_computation/f2/1f2b/1f2b.dat

CRYSTAL STRUCTURE ANALYSIS OF CRUZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (III)

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