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1csr

;Alpha-fluoro acid and alpha-fluoro amide analogs of acetyl-coa as inhibitors of of citrate synthase: effect of pka matching on binding affinity and hydrogen bond length ;

Method: X-RAY DIFFRACTION D_max: 72.1 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1csr
deposition_date	1995-08-04
title	;Alpha-fluoro acid and alpha-fluoro amide analogs of acetyl-coa as inhibitors of of citrate synthase: effect of pka matching on binding affinity and hydrogen bond length ;
keywords	OXO-ACID-LYASE; OXO-ACID-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	23.25 Å
rg_electron	22.12 Å
i0	40003600.00
molecular_weight	49047.0 kDa
excluded_volume	61420 Å³
envelope_volume	72526 Å³
shell_volume	26806 Å³
envelope_diameter	72.7 Å
shell_rg	29.65 Å
envelope_rg	22.56 Å
shape_rg	22.10 Å
total_rg	23.05 Å
total_atoms	3452
n_residues	435
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	72.1 Å
rg_real	23.15 Å
rg_real_error	0.44 Å
i0_real	4.0000e+07
i0_real_error	5.1570e+05
rg_reciprocal	23.17 Å
i0_reciprocal	40000000.0000
total_estimate	0.9042
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.7 Å
skewness	0.225
kurtosis	-0.409
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	7330000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.923; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.993; Smooth: 0.988

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CITRATE SYNTHASE
formula_weight	48174.9 kDa
ec_number	4.1.3.7
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3597

STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG

Entity 2 non-polymer

description	OXALOACETATE ION
formula_weight	131.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLEX
formula_weight	810.5 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	145

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6. Citations (5)

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length_a	104.390 Å
length_b	78.430 Å
length_c	58.470 Å
angle_alpha	90.00 °
angle_beta	78.86 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	1.700 Å
resolution_low	25.000 Å
r_factor	0.1790
r_work	—
r_free	—

fit	/app/data/saxs_computation/cs/1csr/1csr.fit
pddf	/app/data/pr_computation/cs/1csr/1csr.pr.out
profile	/app/data/saxs_computation/cs/1csr/1csr.dat