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1drt

CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II), 2-OXOGLUTARATE AND PROCLAVAMINIC ACID

Method: X-RAY DIFFRACTION D_max: 63.4 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1drt
deposition_date	2000-01-06
title	CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II), 2-OXOGLUTARATE AND PROCLAVAMINIC ACID
keywords	Oxygenase, Trifunctional Enzyme, CLAVAMINATE SYNTHASE 1, OXIDOREDUCTASE, LYASE; OXIDOREDUCTASE,LYASE
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	19.83 Å
rg_electron	18.75 Å
i0	22443300.00
molecular_weight	34963.0 kDa
excluded_volume	43251 Å³
envelope_volume	48197 Å³
shell_volume	21128 Å³
envelope_diameter	65.0 Å
shell_rg	25.48 Å
envelope_rg	19.02 Å
shape_rg	18.75 Å
total_rg	19.61 Å
total_atoms	2459
n_residues	315
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	63.4 Å
rg_real	19.71 Å
rg_real_error	0.32 Å
i0_real	2.2440e+07
i0_real_error	2.7200e+05
rg_reciprocal	19.73 Å
i0_reciprocal	22440000.0000
total_estimate	0.8881
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	25.0 Å
skewness	0.230
kurtosis	-0.321
angular_range	— – 0.4000 Å⁻¹
current_alpha	0.0000
highest_alpha	8923000.0000
n_real_points	72
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.857; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.970

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	CLAVAMINATE SYNTHASE 1
formula_weight	35415.8 kDa
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2622

MTSVDCTAYGPELRALAARLPRTPRADLYAFLDAAHTAAASLPGALATALDTFNAEGSEDGHLLLRGLPVEADADLPTTPSSTPAPEDRSLLTMEAMLGLVGRRLGLHTGYRELRSGTVYHDVYPSPGAHHLSSETSETLLEFHTEMAYHRLQPNYVMLACSRADHERTAATLVASVRKALPLLDERTRARLLDRRMPCCVDVAFRGGVDDPGAIAQVKPLYGDADDPFLGYDRELLAPEDPADKEAVAALSKALDEVTEAVYLEPGDLLIVDNFRTTHARTPFSPRWDGKDRWLHRVYIRTDRNGQLSGGERAGDVVAFTPRG

Source

organism	Streptomyces clavuligerus
ncbi_taxonomy_id	1901
host_organism	Escherichia coli

Entity 2 non-polymer

description	5-AMINO-3-HYDROXY-2-(2-OXO-AZETIDIN-1-YL)-PENTANOIC ACID
formula_weight	202.2 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

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

Entity 4 non-polymer

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

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	163

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6. Citations (1)

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length_a	65.480 Å
length_b	68.640 Å
length_c	69.500 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	2.100 Å
resolution_low	30.000 Å
r_factor	—
r_work	0.2190
r_free	0.2690

fit	/app/data/saxs_computation/dr/1drt/1drt.fit
pddf	/app/data/pr_computation/dr/1drt/1drt.pr.out
profile	/app/data/saxs_computation/dr/1drt/1drt.dat