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1cml

CHALCONE SYNTHASE FROM ALFALFA COMPLEXED WITH MALONYL-COA

Method: X-RAY DIFFRACTION D_max: 82.8 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1cml
deposition_date	1999-03-30
title	CHALCONE SYNTHASE FROM ALFALFA COMPLEXED WITH MALONYL-COA
keywords	POLYKETIDE SYNTHASE, CHALCONE BIOSYNTHESIS, TRANSFERASE; TRANSFERASE
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	22.29 Å
rg_electron	21.22 Å
i0	32585600.00
molecular_weight	43922.0 kDa
excluded_volume	55016 Å³
envelope_volume	63408 Å³
shell_volume	24581 Å³
envelope_diameter	83.8 Å
shell_rg	28.38 Å
envelope_rg	21.88 Å
shape_rg	21.19 Å
total_rg	22.17 Å
total_atoms	3071
n_residues	389
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	82.8 Å
rg_real	22.27 Å
rg_real_error	0.78 Å
i0_real	3.2590e+07
i0_real_error	4.6020e+05
rg_reciprocal	22.28 Å
i0_reciprocal	32590000.0000
total_estimate	0.7499
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	26.3 Å
skewness	0.400
kurtosis	-0.013
angular_range	— – 0.3550 Å⁻¹
current_alpha	0.0000
highest_alpha	8079000.0000
n_real_points	67
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.595; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.959; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PROTEIN (CHALCONE SYNTHASE)
formula_weight	42723.2 kDa
ec_number	2.3.1.74
mutation	C164A
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3630

MVSVSEIRKAQRAEGPATILAIGTANPANCVEQSTYPDFYFKITNSEHKTELKEKFQRMCDKSMIKRRYMYLTEEILKENPNVCEYMAPSLDARQDMVVVEVPRLGKEAAVKAIKEWGQPKSKITHLIVCTTSGVDMPGADYQLTKLLGLRPYVKRYMMYQQGAFAGGTVLRLAKDLAENNKGARVLVVCSEVTAVTFRGPSDTHLDSLVGQALFGDGAAALIVGSDPVPEIEKPIFEMVWTAQTIAPDSEGAIDGHLREAGLTFHLLKDVPGIVSKNITKALVEAFEPLGISDYNSIFWIAHPGGPAILDQVEQKLALKPEKMNATREVLSEYGNMSSACVLFILDEMRKKSTQNGLKTTGEGLEWGVLFGFGPGLTIETVVLRSVAI

Source

organism	Medicago sativa
ncbi_taxonomy_id	3879
host_organism	Escherichia coli BL21

Entity 2 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	MALONYL-COENZYME A
formula_weight	853.6 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	;PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) ;
formula_weight	302.4 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	399

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6. Citations (1)

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length_a	97.768 Å
length_b	97.768 Å
length_c	65.228 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	6

space_group	P 32 2 1
int_tables_number	154
crystal_system	—

resolution	1.690 Å
resolution_low	84.520 Å
r_factor	—
r_work	0.1667
r_free	0.2000

fit	/app/data/saxs_computation/cm/1cml/1cml.fit
pddf	/app/data/pr_computation/cm/1cml/1cml.pr.out
profile	/app/data/saxs_computation/cm/1cml/1cml.dat