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1f2c

CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)

Method: X-RAY DIFFRACTION D_max: 50.9 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1f2c
deposition_date	2000-05-23
title	CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)
keywords	;cysteine protease, covalent inhibitor, vinyl sulfonamide 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	17.09 Å
rg_electron	15.97 Å
i0	10479600.00
molecular_weight	23311.0 kDa
excluded_volume	28759 Å³
envelope_volume	31491 Å³
shell_volume	16293 Å³
envelope_diameter	56.1 Å
shell_rg	22.30 Å
envelope_rg	16.27 Å
shape_rg	15.96 Å
total_rg	16.99 Å
total_atoms	1637
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	50.9 Å
rg_real	16.99 Å
rg_real_error	0.06 Å
i0_real	1.0130e+07
i0_real_error	8.1650e+04
rg_reciprocal	16.99 Å
i0_reciprocal	10480000.0000
total_estimate	0.7053
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	21.4 Å
skewness	0.176
kurtosis	-0.376
angular_range	— – 0.4650 Å⁻¹
current_alpha	11.1200
highest_alpha	2530000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.947; Stabil: 0.920; Sysdev: 0.000; Positv: 1.000; Valcen: 0.985; Smooth: 0.602

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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	1724

APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG

Source

organism	Trypanosoma cruzi
ncbi_taxonomy_id	5693
host_organism	Escherichia coli

Entity 2 non-polymer

description	3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE
formula_weight	621.8 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	87

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6. Citations (2)

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length_a	36.020 Å
length_b	51.590 Å
length_c	54.160 Å
angle_alpha	90.00 °
angle_beta	99.74 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.000 Å
resolution_low	30.000 Å
r_factor	—
r_work	0.1760
r_free	0.2260

fit	/app/data/saxs_computation/f2/1f2c/1f2c.fit
pddf	/app/data/pr_computation/f2/1f2c/1f2c.pr.out
profile	/app/data/saxs_computation/f2/1f2c/1f2c.dat

CRYSTAL STRUCTURE ANALYSIS OF CRYZAIN BOUND TO VINYL SULFONE DERIVED INHIBITOR (IV)

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