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1c29

;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID ;

Method: X-RAY DIFFRACTION D_max: 74.3 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c29
deposition_date	1999-07-23
title	;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID ;
keywords	8-FOLD ALPHA-BETA BARREL, ENZYME-INHIBITOR COMPLEX, LYASE-LYASE INHIBITOR COMPLEX; LYASE/LYASE INHIBITOR
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	27.27 Å
rg_electron	26.44 Å
i0	81797000.00
molecular_weight	70573.0 kDa
excluded_volume	88128 Å³
envelope_volume	101860 Å³
shell_volume	32261 Å³
envelope_diameter	98.3 Å
shell_rg	33.78 Å
envelope_rg	26.75 Å
shape_rg	26.43 Å
total_rg	27.20 Å
total_atoms	4958
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	74.3 Å
rg_real	26.21 Å
rg_real_error	0.11 Å
i0_real	7.8440e+07
i0_real_error	8.1170e+05
rg_reciprocal	27.33 Å
i0_reciprocal	81800000.0000
total_estimate	0.6815
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	29.5 Å
skewness	0.361
kurtosis	-0.401
angular_range	— – 0.2900 Å⁻¹
current_alpha	2.0140
highest_alpha	22600000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.969; Stabil: 0.984; Sysdev: 0.000; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (6)

Entity 1 polymer

description	TRYPTOPHAN SYNTHASE
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	5120

MERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGAENRGALPLHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRA

Source

organism	Salmonella typhimurium
ncbi_taxonomy_id	602
host_organism	Escherichia coli

Entity 2 polymer

description	TRYPTOPHAN SYNTHASE
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-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
formula_weight	260.2 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	162

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6. Citations (3)

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length_a	182.290 Å
length_b	58.870 Å
length_c	67.400 Å
angle_alpha	90.00 °
angle_beta	94.40 °
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	0.2140
r_work	0.2080
r_free	0.2750

fit	/app/data/saxs_computation/c2/1c29/1c29.fit
pddf	/app/data/pr_computation/c2/1c29/1c29.pr.out
profile	/app/data/saxs_computation/c2/1c29/1c29.dat

;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC 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)