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1e5i

DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE.

Method: X-RAY DIFFRACTION D_max: 63.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e5i
deposition_date	2000-07-26
title	DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE.
keywords	FERROUS OXYGENASE, CEPHALOSPORIN, 2-OXOGLUTARATE, C-TERMINUS ANTIBIOTICS, OXIDOREDUCTASE, OXIDATIVE COUPLING CONTROL; OXIDOREDUCTASE
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	19.40 Å
rg_electron	18.12 Å
i0	16133700.00
molecular_weight	29705.0 kDa
excluded_volume	36874 Å³
envelope_volume	41766 Å³
shell_volume	19159 Å³
envelope_diameter	62.1 Å
shell_rg	24.53 Å
envelope_rg	18.45 Å
shape_rg	18.13 Å
total_rg	18.99 Å
total_atoms	2088
n_residues	268
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	63.0 Å
rg_real	19.30 Å
rg_real_error	0.44 Å
i0_real	1.6130e+07
i0_real_error	2.2720e+05
rg_reciprocal	19.32 Å
i0_reciprocal	16130000.0000
total_estimate	0.8092
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.0 Å
skewness	0.232
kurtosis	-0.331
angular_range	— – 0.4100 Å⁻¹
current_alpha	0.0000
highest_alpha	4633000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.839; 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 (4)

Entity 1 polymer

description	DEACETOXYCEPHALOSPORIN C SYNTHASE
formula_weight	34046.0 kDa
ec_number	1.14.20.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2211

MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDIVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIR

Source

organism	STREPTOMYCES CLAVULIGERUS
ncbi_taxonomy_id	1901
host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

description	FE (II) ION
formula_weight	55.8 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2-OXOGLUTARIC ACID
formula_weight	146.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	123

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6. Citations (2)

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length_a	105.787 Å
length_b	105.787 Å
length_c	71.222 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	9

space_group	H 3
int_tables_number	146
crystal_system	—

resolution	2.100 Å
resolution_low	19.990 Å
r_factor	0.2270
r_work	0.2270
r_free	0.2420

fit	/app/data/saxs_computation/e5/1e5i/1e5i.fit
pddf	/app/data/pr_computation/e5/1e5i/1e5i.pr.out
profile	/app/data/saxs_computation/e5/1e5i/1e5i.dat

DELTA-R306 DEACETOXYCEPHALOSPORIN C SYNTHASE COMPLEXED WITH IRON AND 2-OXOGLUTARATE.

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