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1a4k

DIELS ALDER CATALYTIC ANTIBODY WITH TRANSITION STATE ANALOGUE

Method: X-RAY DIFFRACTION D_max: 122.0 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1a4k
deposition_date	1998-01-30
title	DIELS ALDER CATALYTIC ANTIBODY WITH TRANSITION STATE ANALOGUE
keywords	IMMUNOGLOBULIN, ANTIBODY, CATALYTIC ANTIBODY, DIELS ALDER, GERMLINE; IMMUNOGLOBULIN
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	39.40 Å
rg_electron	38.79 Å
i0	140669000.00
molecular_weight	95563.0 kDa
excluded_volume	119180 Å³
envelope_volume	170680 Å³
shell_volume	36742 Å³
envelope_diameter	124.0 Å
shell_rg	45.61 Å
envelope_rg	36.52 Å
shape_rg	38.79 Å
total_rg	39.23 Å
total_atoms	6708
n_residues	869
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	122.0 Å
rg_real	39.32 Å
rg_real_error	1.25 Å
i0_real	1.4070e+08
i0_real_error	2.6480e+06
rg_reciprocal	39.38 Å
i0_reciprocal	140700000.0000
total_estimate	0.6741
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	61.0 Å
skewness	0.043
kurtosis	-0.890
angular_range	— – 0.2000 Å⁻¹
current_alpha	0.0000
highest_alpha	7985000.0000
n_real_points	41
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 0.062; Positv: 1.000; Valcen: 0.953; Smooth: 0.850

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	ANTIBODY FAB
formula_weight	23732.6 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	L,A
atom_count	6921

ELVMTQTPLSLPVSLGDQASISCRSSQSLLHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQVTHVPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRG

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Escherichia coli

Entity 2 polymer

description	ANTIBODY FAB
formula_weight	23593.5 kDa
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	H,B

QVQLLESGPELKKPGETVKISCKASGYTFTNYGMNWVKQAPGKGLKWMGWINTYTGEPTYADDFKGRFAFSLETSASTAYLQINNLKNEDTATYFCVQAERLRRTFDYWGAGTTVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP

Source

organism	Mus musculus
common_name	house mouse
ncbi_taxonomy_id	10090
host_organism	Escherichia coli

Entity 3 non-polymer

description	CADMIUM ION
formula_weight	112.4 kDa
src_method	syn
entity_count	4

Entity 4 non-polymer

description	[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID
formula_weight	429.4 kDa
src_method	syn
entity_count	2

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	213

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6. Citations (1)

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length_a	69.316 Å
length_b	96.823 Å
length_c	172.730 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.400 Å
resolution_low	20.000 Å
r_factor	0.2110
r_work	0.2110
r_free	0.2910

fit	/app/data/saxs_computation/a4/1a4k/1a4k.fit
pddf	/app/data/pr_computation/a4/1a4k/1a4k.pr.out
profile	/app/data/saxs_computation/a4/1a4k/1a4k.dat

DIELS ALDER CATALYTIC ANTIBODY WITH TRANSITION STATE ANALOGUE

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 (5)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)