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1eb2

Trypsin inhibitor complex (BPO)

Method: X-RAY DIFFRACTION D_max: 59.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1eb2
deposition_date	2001-07-18
title	Trypsin inhibitor complex (BPO)
keywords	SERINE PROTEASE, INHIBITOR, 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	17.15 Å
rg_electron	16.02 Å
i0	10917900.00
molecular_weight	23916.0 kDa
excluded_volume	29591 Å³
envelope_volume	32097 Å³
shell_volume	16508 Å³
envelope_diameter	51.5 Å
shell_rg	22.36 Å
envelope_rg	16.25 Å
shape_rg	16.00 Å
total_rg	17.04 Å
total_atoms	1670
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	59.7 Å
rg_real	17.02 Å
rg_real_error	0.39 Å
i0_real	1.0920e+07
i0_real_error	1.3500e+05
rg_reciprocal	17.04 Å
i0_reciprocal	10920000.0000
total_estimate	0.7774
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.0 Å
skewness	0.111
kurtosis	-0.474
angular_range	— – 0.4650 Å⁻¹
current_alpha	0.0000
highest_alpha	3331000.0000
n_real_points	77
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.703; Stabil: 0.999; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	TRYPSIN
formula_weight	23324.3 kDa
ec_number	3.4.21.4
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	1932

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE
formula_weight	468.5 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	262

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6. Citations (1)

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length_a	60.080 Å
length_b	63.825 Å
length_c	70.040 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	2.000 Å
resolution_low	15.000 Å
r_factor	0.1780
r_work	0.1780
r_free	0.2440

fit	/app/data/saxs_computation/eb/1eb2/1eb2.fit
pddf	/app/data/pr_computation/eb/1eb2/1eb2.pr.out
profile	/app/data/saxs_computation/eb/1eb2/1eb2.dat

Trypsin inhibitor complex (BPO)

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