← Back to search

1efy

CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR

Method: X-RAY DIFFRACTION D_max: 68.8 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

▼

1. Structure Basics

entry_id	1efy
deposition_date	2000-02-10
title	CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR
keywords	BENZIMIDAZOLE, INHIBITOR, CATALYTIC FRAGMENT, POLYMERASE, TRANSFERASE; TRANSFERASE
method	X-RAY DIFFRACTION

▼

Download Data

SAXS curve (.dat) P(r) distribution (.pr.out) Structure (CIF)

▼

2. SAXS Parameters (CRYSOL)

rg_guinier	22.08 Å
rg_electron	20.83 Å
i0	25165700.00
molecular_weight	39546.0 kDa
excluded_volume	50046 Å³
envelope_volume	58782 Å³
shell_volume	23308 Å³
envelope_diameter	69.6 Å
shell_rg	27.90 Å
envelope_rg	21.09 Å
shape_rg	20.80 Å
total_rg	21.87 Å
total_atoms	2784
n_residues	350
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

▼

3. P(r) Analysis (GNOM)

dmax	68.8 Å
rg_real	21.95 Å
rg_real_error	0.36 Å
i0_real	2.5170e+07
i0_real_error	3.0920e+05
rg_reciprocal	21.98 Å
i0_reciprocal	25170000.0000
total_estimate	0.9051
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.7 Å
skewness	0.165
kurtosis	-0.449
angular_range	— – 0.3600 Å⁻¹
current_alpha	0.0000
highest_alpha	4737000.0000
n_real_points	68
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.924; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.993

▶

4. Crystallography & Experiment

▶

5. Entities & Polymer Info (3)

Entity 1 polymer

description	POLY (ADP-RIBOSE) POLYMERASE
formula_weight	39328.1 kDa
ec_number	2.4.2.30
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2875

KSKLAKPIQDLIKMIFDVESMKKAMVEFEIDLQKMPLGKLSKRQIQSAYSILNEVQQAVSDGGSESQILDLSNRFYTLIPHDFGMKKPPLLSNLEYIQAKVQMLDNLLDIEVAYSLLRGGNEDGDKDPIDINYEKLRTDIKVVDKDSEEAKIIKQYVKNTHAATHNAYDLKVVEIFRIEREGESQRYKPFKQLHNRQLLWHGSRTTNFAGILSQGLRIAPPEAPVTGYMFGKGIYFADMVSKSANYCHTSQADPIGLILLGEVALGNMYELKNASHITKLPKGKHSVKGLGKTAPDPTATTTLDGVEVPLGNGISTGINDTCLLYNEYIVYDVAQVNLKYLLKLKFNYKT

Source

organism	Gallus gallus
common_name	chicken
ncbi_taxonomy_id	9031
host_organism	Spodoptera frugiperda

Entity 2 non-polymer

description	;2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE ;
formula_weight	267.3 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	91

▶

6. Citations (1)

▶

length_a	59.360 Å
length_b	64.260 Å
length_c	96.980 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	2.200 Å
resolution_low	10.000 Å
r_factor	0.2020
r_work	0.1940
r_free	0.2740

fit	/app/data/saxs_computation/ef/1efy/1efy.fit
pddf	/app/data/pr_computation/ef/1efy/1efy.pr.out
profile	/app/data/saxs_computation/ef/1efy/1efy.dat

CRYSTAL STRUCTURE OF THE CATALYTIC FRAGMENT OF POLY (ADP-RIBOSE) POLYMERASE COMPLEXED WITH A BENZIMIDAZOLE INHIBITOR

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