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1bra

RELOCATING A NEGATIVE CHARGE IN THE BINDING POCKET OF TRYPSIN

Method: X-RAY DIFFRACTION D_max: 52.4 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bra
deposition_date	1992-12-17
title	RELOCATING A NEGATIVE CHARGE IN THE BINDING POCKET OF TRYPSIN
keywords	PROTEINASE/INHIBITOR, PROTEINASE-INHIBITOR complex; PROTEINASE/INHIBITOR
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	17.17 Å
rg_electron	16.08 Å
i0	10913200.00
molecular_weight	23951.0 kDa
excluded_volume	29649 Å³
envelope_volume	32510 Å³
shell_volume	16617 Å³
envelope_diameter	53.2 Å
shell_rg	22.46 Å
envelope_rg	16.34 Å
shape_rg	16.08 Å
total_rg	17.05 Å
total_atoms	1676
n_residues	223
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	52.4 Å
rg_real	17.04 Å
rg_real_error	0.24 Å
i0_real	1.0910e+07
i0_real_error	1.3400e+05
rg_reciprocal	17.06 Å
i0_reciprocal	10910000.0000
total_estimate	0.9018
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	22.1 Å
skewness	0.095
kurtosis	-0.478
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	2728000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.916; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.984; Smooth: 0.986

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	TRYPSIN
formula_weight	23814.8 kDa
ec_number	3.4.21.4
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1813

IVGGYTCQENSVPYQVSLNSGYHFCGGSLINDQWVVSAAHCYKSRIQVRLGEHNINVLEGNEQFVNAAKIIKHPNFDRKTLNNDIMLIKLSSPVKLNARVATVALPSSCAPAGTQCLISGWGNTLSSGVNEPDLLQCLDAPLLPQADCEASYPGKITDNMVCVGFLEGGKGSCQGDSGGPVVCNGELQGIVSWGYGCALPDNPDVYTKVCNYVDWIQDTIAAN

Source

organism	Rattus rattus
common_name	black rat
ncbi_taxonomy_id	10117

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	BENZAMIDINE
formula_weight	120.2 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	137

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6. Citations (2)

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length_a	124.400 Å
length_b	124.400 Å
length_c	124.400 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	24

space_group	I 2 3
int_tables_number	197
crystal_system	—

resolution	2.200 Å
resolution_low	6.000 Å
r_factor	0.1560
r_work	—
r_free	—

fit	/app/data/saxs_computation/br/1bra/1bra.fit
pddf	/app/data/pr_computation/br/1bra/1bra.pr.out
profile	/app/data/saxs_computation/br/1bra/1bra.dat