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1c9d

;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID ;

Method: X-RAY DIFFRACTION D_max: 93.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c9d
deposition_date	1999-08-02
title	;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID ;
keywords	8-FOLD ALPHA-BETA BARREL, ENZYME-INHIBITOR COMPLEX, LYASE; 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	27.59 Å
rg_electron	26.76 Å
i0	82172900.00
molecular_weight	70591.0 kDa
excluded_volume	88136 Å³
envelope_volume	104510 Å³
shell_volume	32742 Å³
envelope_diameter	99.1 Å
shell_rg	34.11 Å
envelope_rg	27.05 Å
shape_rg	26.75 Å
total_rg	27.53 Å
total_atoms	4959
n_residues	651
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	93.9 Å
rg_real	27.67 Å
rg_real_error	0.65 Å
i0_real	8.2170e+07
i0_real_error	1.1650e+06
rg_reciprocal	27.65 Å
i0_reciprocal	82170000.0000
total_estimate	0.8659
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.7 Å
skewness	0.466
kurtosis	-0.222
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	28760000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.769; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.970; Smooth: 0.976

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	TRYPTOPHAN SYNTHASE (ALPHA CHAIN)
formula_weight	28698.8 kDa
ec_number	4.2.1.20
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	5147

MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA

Source

organism	Salmonella typhimurium
ncbi_taxonomy_id	602
host_organism	Escherichia coli

Entity 2 polymer

description	TRYPTOPHAN SYNTHASE (BETA CHAIN)
formula_weight	42989.0 kDa
ec_number	4.2.1.20
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

MTTLLNPYFGEFGGMYVPQILMPALNQLEEAFVRAQKDPEFQAQFADLLKNYAGRPTALTKCQNITAGTRTTLYLKREDLLHGGAHKTNQVLGQALLAKRMGKSEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILDKEGRLPDAVIACVGGGSNAIGMFADFINDTSVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTADGQIEESYSISAGLDFPSVGPQHAYLNSIGRADYVSITDDEALEAFKTLCRHEGIIPALESSHALAHALKMMREQPEKEQLLVVNLSGRGDKDIFTVHDILKARGEI

Source

organism	Salmonella typhimurium
ncbi_taxonomy_id	602
host_organism	Escherichia coli

Entity 3 non-polymer

description	4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID
formula_weight	278.2 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	SODIUM ION
formula_weight	23.0 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	PYRIDOXAL-5'-PHOSPHATE
formula_weight	247.1 kDa
src_method	syn
entity_count	1

Entity 6 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	188

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6. Citations (3)

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length_a	184.220 Å
length_b	60.520 Å
length_c	67.790 Å
angle_alpha	90.00 °
angle_beta	94.43 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.300 Å
resolution_low	30.000 Å
r_factor	0.2150
r_work	0.2110
r_free	0.2690

fit	/app/data/saxs_computation/c9/1c9d/1c9d.fit
pddf	/app/data/pr_computation/c9/1c9d/1c9d.pr.out
profile	/app/data/saxs_computation/c9/1c9d/1c9d.dat

;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUTYLPHOSPHONIC ACID ;

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 (6)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 water

6. Citations (3)

7. Files & Curves (10)

Files (7)

Curves (3)