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1c8u

CRYSTAL STRUCTURE OF THE E.COLI THIOESTERASE II, A HOMOLOGUE OF THE HUMAN NEF-BINDING ENZYME

Method: X-RAY DIFFRACTION D_max: 89.0 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c8u
deposition_date	1999-07-29
title	CRYSTAL STRUCTURE OF THE E.COLI THIOESTERASE II, A HOMOLOGUE OF THE HUMAN NEF-BINDING ENZYME
keywords	INTERNAL REPEATS, HYDROLASE; HYDROLASE
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	24.70 Å
rg_electron	23.81 Å
i0	65252100.00
molecular_weight	64119.0 kDa
excluded_volume	80644 Å³
envelope_volume	95414 Å³
shell_volume	32182 Å³
envelope_diameter	94.9 Å
shell_rg	32.02 Å
envelope_rg	24.48 Å
shape_rg	23.76 Å
total_rg	24.83 Å
total_atoms	4538
n_residues	570
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	89.0 Å
rg_real	24.61 Å
rg_real_error	0.63 Å
i0_real	6.5250e+07
i0_real_error	9.7200e+05
rg_reciprocal	24.64 Å
i0_reciprocal	65250000.0000
total_estimate	0.8240
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	31.1 Å
skewness	0.352
kurtosis	-0.023
angular_range	— – 0.3200 Å⁻¹
current_alpha	0.0000
highest_alpha	22770000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.594; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.977; Smooth: 0.948

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	ACYL-COA THIOESTERASE II
formula_weight	31873.1 kDa
ec_number	3.1.2.-
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	5071

SQALKNLLTLLNLEKIEEGLFRGQSEDLGLRQVFGGQVVGQALYAAKETVPEERLVHSFHSYFLRPGDSKKPIIYDVETLRDGNSFSARRVAAIQNGKPIFYMTASFQAPEAGFEHQKTMPSAPAPDGLPSETQIAQSLAHLLPPVLKDKFICDRPLEVRPVEFHNPLKGHVAEPHRQVWIRANGSVPDDLRVHQYLLGYASDLNFLPVALQPHGIGFLEPGIQIATIDHSMWFHRPFNLNEWLLYSVESTSASSARGFVRGEFYTQDGVLVASTVQEGVMRNHN

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	LAURYL DIMETHYLAMINE-N-OXIDE
formula_weight	229.4 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	533

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6. Citations (2)

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length_a	95.902 Å
length_b	119.805 Å
length_c	165.479 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	C 2 2 21
int_tables_number	20
crystal_system	—

resolution	1.900 Å
resolution_low	20.000 Å
r_factor	0.2303
r_work	0.2176
r_free	0.2477

fit	/app/data/saxs_computation/c8/1c8u/1c8u.fit
pddf	/app/data/pr_computation/c8/1c8u/1c8u.pr.out
profile	/app/data/saxs_computation/c8/1c8u/1c8u.dat

CRYSTAL STRUCTURE OF THE E.COLI THIOESTERASE II, A HOMOLOGUE OF THE HUMAN NEF-BINDING ENZYME

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