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1ds1

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

Method: X-RAY DIFFRACTION D_max: 62.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ds1
deposition_date	2000-01-06
title	CRYSTAL STRUCTURE OF CLAVAMINATE SYNTHASE IN COMPLEX WITH FE(II) AND 2-OXOGLUTARATE
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	20.19 Å
rg_electron	19.09 Å
i0	24460300.00
molecular_weight	35964.0 kDa
excluded_volume	44220 Å³
envelope_volume	50546 Å³
shell_volume	21760 Å³
envelope_diameter	63.9 Å
shell_rg	25.90 Å
envelope_rg	19.34 Å
shape_rg	19.08 Å
total_rg	19.94 Å
total_atoms	2524
n_residues	323
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	62.9 Å
rg_real	20.08 Å
rg_real_error	0.29 Å
i0_real	2.4460e+07
i0_real_error	3.1030e+05
rg_reciprocal	20.10 Å
i0_reciprocal	24460000.0000
total_estimate	0.8958
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	62.0 Å
skewness	0.218
kurtosis	-0.345
angular_range	— – 0.3950 Å⁻¹
current_alpha	0.0000
highest_alpha	9858000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.894; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.972

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

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	2927

MTSVDCTAYGPELRALAARLPRTPRADLYAFLDAAHTAAASLPGALATALDTFNAEGSEDGHLLLRGLPVEADADLPTTPSSTPAPEDRSLLTMEAMLGLVGRRLGLHTGYRELRSGTVYHDVYPSPGAHHLSSETSETLLEFHTEMAYHRLQPNYVMLACSRADHERTAATLVASVRKALPLLDERTRARLLDRRMPCCVDVAFRGGVDDPGAIAQVKPLYGDADDPFLGYDRELLAPEDPADKEAVAALSKALDEVTEAVYLEPGDLLIVDNFRTTHARTPFSPRWDGKDRWLHRVYIRTDRNGQLSGGERAGDVVAFTPRG

Source

organism	Streptomyces clavuligerus
ncbi_taxonomy_id	1901
host_organism	Escherichia coli

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	4

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 non-polymer

description	S-1,2-PROPANEDIOL
formula_weight	76.1 kDa
src_method	syn
entity_count	2

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	403

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6. Citations (1)

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length_a	67.080 Å
length_b	67.940 Å
length_c	68.870 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	1.080 Å
resolution_low	8.000 Å
r_factor	—
r_work	0.1350
r_free	0.1660

fit	/app/data/saxs_computation/ds/1ds1/1ds1.fit
pddf	/app/data/pr_computation/ds/1ds1/1ds1.pr.out
profile	/app/data/saxs_computation/ds/1ds1/1ds1.dat