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1ejj

CRYSTAL STRUCTURAL ANALYSIS OF PHOSPHOGLYCERATE MUTASE COCRYSTALLIZED WITH 3-PHOSPHOGLYCERATE

Method: X-RAY DIFFRACTION D_max: 77.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ejj
deposition_date	2000-03-02
title	CRYSTAL STRUCTURAL ANALYSIS OF PHOSPHOGLYCERATE MUTASE COCRYSTALLIZED WITH 3-PHOSPHOGLYCERATE
keywords	alpha/beta-type structure, ISOMERASE; ISOMERASE
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	23.78 Å
rg_electron	23.04 Å
i0	53076600.00
molecular_weight	56864.0 kDa
excluded_volume	71155 Å³
envelope_volume	79587 Å³
shell_volume	28290 Å³
envelope_diameter	80.8 Å
shell_rg	30.52 Å
envelope_rg	23.25 Å
shape_rg	23.04 Å
total_rg	23.84 Å
total_atoms	4005
n_residues	508
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	77.5 Å
rg_real	23.73 Å
rg_real_error	0.48 Å
i0_real	5.3080e+07
i0_real_error	7.6170e+05
rg_reciprocal	23.75 Å
i0_reciprocal	53080000.0000
total_estimate	0.8059
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	29.1 Å
skewness	0.340
kurtosis	-0.297
angular_range	— – 0.3350 Å⁻¹
current_alpha	0.0000
highest_alpha	13510000.0000
n_real_points	65
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.826; Stabil: 0.998; Sysdev: 1.000; Positv: 1.000; Valcen: 0.999; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	PHOSPHOGLYCERATE MUTASE
formula_weight	57023.6 kDa
ec_number	5.4.2.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	4185

MSKKPVALIILDGFALRDETYGNAVAQANKPNFDRYWNEYPHTTLKACGEAVGLPEGQMGNSEVGHLNIGAGRIVYQSLTRINIAIREGEFDRNETFLAAMNHVKQHGTSLHLFGLLSDGGVHSHIHHLYALLRLAAKEGVKRVYIHGFLDGRDVGPQTAPQYIKELQEKIKEYGVGEIATLSGRYYSMDRDKRWDRVEKAYRAMVYGEGPTYRDPLECIEDSYKHGIYDEFVLPSVIVREDGRPVATIQDNDAIIFYNFRPDRAIQISNTFTNEDFREFDRGPKHPKHLFFVCLTHFSETVAGYVAFKPTNLDNTIGEVLSQHGLRQLRIAETEKYPHVTFFMSGGREEEFPGEDRILINSPKVPTYDLKPEMSAYEVTDALLKEIEADKYDAIILNYANPDMVGHSGKLEPTIKAVEAVDECLGKVVDAILAKGGIAIITADHGNADEVLTPDGKPQTAHTTNPVPVIVTKKGIKLRDGGILGDLAPTMLDLLGLPQPKEMTGKSLIVK

Source

organism	Geobacillus stearothermophilus
ncbi_taxonomy_id	1422
host_organism	Bacillus subtilis

Entity 2 non-polymer

description	MANGANESE (II) ION
formula_weight	54.9 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	3-PHOSPHOGLYCERIC ACID
formula_weight	186.1 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	180

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6. Citations (1)

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length_a	58.486 Å
length_b	206.293 Å
length_c	125.134 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.900 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.2070
r_free	0.2470

fit	/app/data/saxs_computation/ej/1ejj/1ejj.fit
pddf	/app/data/pr_computation/ej/1ejj/1ejj.pr.out
profile	/app/data/saxs_computation/ej/1ejj/1ejj.dat

CRYSTAL STRUCTURAL ANALYSIS OF PHOSPHOGLYCERATE MUTASE COCRYSTALLIZED WITH 3-PHOSPHOGLYCERATE

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