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1cw2

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

Method: X-RAY DIFFRACTION D_max: 74.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cw2
deposition_date	1999-08-25
title	;CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLSULFINYL)-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	27.45 Å
rg_electron	26.62 Å
i0	81988400.00
molecular_weight	70591.0 kDa
excluded_volume	88147 Å³
envelope_volume	103180 Å³
shell_volume	32501 Å³
envelope_diameter	98.3 Å
shell_rg	33.95 Å
envelope_rg	26.91 Å
shape_rg	26.61 Å
total_rg	27.38 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	74.8 Å
rg_real	26.39 Å
rg_real_error	0.12 Å
i0_real	7.8630e+07
i0_real_error	8.9610e+05
rg_reciprocal	27.51 Å
i0_reciprocal	81990000.0000
total_estimate	0.6816
solution_quality	REASONABLE a REASONABLE solution
n_peaks	1
r_peak_primary	29.7 Å
skewness	0.360
kurtosis	-0.405
angular_range	— – 0.2900 Å⁻¹
current_alpha	2.0160
highest_alpha	22690000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.971; Stabil: 0.983; 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 (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	5143

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-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
formula_weight	278.3 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	184

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6. Citations (3)

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length_a	183.340 Å
length_b	59.920 Å
length_c	67.710 Å
angle_alpha	90.00 °
angle_beta	94.55 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.000 Å
resolution_low	30.000 Å
r_factor	0.2180
r_work	0.2140
r_free	0.2500

fit	/app/data/saxs_computation/cw/1cw2/1cw2.fit
pddf	/app/data/pr_computation/cw/1cw2/1cw2.pr.out
profile	/app/data/saxs_computation/cw/1cw2/1cw2.dat

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