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1ds2

CRYSTAL STRUCTURE OF SGPB:OMTKY3-COO-LEU18I

Method: X-RAY DIFFRACTION D_max: 59.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ds2
deposition_date	2000-01-06
title	CRYSTAL STRUCTURE OF SGPB:OMTKY3-COO-LEU18I
keywords	;serine proteinase, protein inhibitor, ovomucoid, canonical inhibitor, ester bond, SGPB, OMTKY3, HYDROLASE-HYDROLASE INHIBITOR COMPLEX ;; HYDROLASE/HYDROLASE 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	17.83 Å
rg_electron	16.95 Å
i0	12025300.00
molecular_weight	24236.0 kDa
excluded_volume	29573 Å³
envelope_volume	32999 Å³
shell_volume	16456 Å³
envelope_diameter	61.6 Å
shell_rg	22.98 Å
envelope_rg	17.24 Å
shape_rg	16.93 Å
total_rg	17.89 Å
total_atoms	1697
n_residues	235
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	59.0 Å
rg_real	17.77 Å
rg_real_error	0.43 Å
i0_real	1.2030e+07
i0_real_error	1.4500e+05
rg_reciprocal	17.78 Å
i0_reciprocal	12030000.0000
total_estimate	0.7981
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	22.3 Å
skewness	0.294
kurtosis	-0.236
angular_range	— – 0.4450 Å⁻¹
current_alpha	0.0000
highest_alpha	2758000.0000
n_real_points	75
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.791; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	PROTEINASE B (SGPB)
formula_weight	18665.3 kDa
ec_number	3.4.21.81
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	E
atom_count	1853

ISGGDAIYSSTGRCSLGFNVRSGSTYYFLTAGHCTDGATTWWANSARTTVLGTTSGSSFPNNDYGIVRYTNTTIPKDGTVGGQDITSAANATVGMAVTRRGSTTGTHSGSVTALNATVNYGGGDVVYGMIRTNVCAEPGDSGGPLYSGTRAIGLTSGGSGNCSSGGTTFFQPVTEALVAYGVSVY

Entity 2 polymer

description	OVOMUCOID
formula_weight	5586.3 kDa
mutation	ESTER BOND BETWEEN THR17I-LEU18I(1LU)
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	I

VDCSEYPKPACTXEYRPLCGSDNKTYGNKCNFCNAVVESNGTLTLSHFGKC

Source

organism	Meleagris gallopavo
common_name	turkey
ncbi_taxonomy_id	9103
host_organism	Escherichia coli

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	140

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6. Citations (1)

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length_a	45.413 Å
length_b	54.647 Å
length_c	45.525 Å
angle_alpha	90.00 °
angle_beta	119.13 °
angle_gamma	90.00 °
z_pdb	2

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	1.700 Å
resolution_low	20.000 Å
r_factor	0.1830
r_work	—
r_free	—

fit	/app/data/saxs_computation/ds/1ds2/1ds2.fit
pddf	/app/data/pr_computation/ds/1ds2/1ds2.pr.out
profile	/app/data/saxs_computation/ds/1ds2/1ds2.dat

CRYSTAL STRUCTURE OF SGPB:OMTKY3-COO-LEU18I

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Source

Entity 3 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)