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1bwf

ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION

Method: X-RAY DIFFRACTION D_max: 113.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1bwf
deposition_date	1998-09-23
title	ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION
keywords	TRANSFERASE, KINASE, DOMAIN MOTION, ALLOSTERIC REGULATION HYDROLASE, LIPID DEGRADATION, PLATELET FACTOR; 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	34.80 Å
rg_electron	34.66 Å
i0	200333000.00
molecular_weight	112370.0 kDa
excluded_volume	139700 Å³
envelope_volume	163240 Å³
shell_volume	40683 Å³
envelope_diameter	115.8 Å
shell_rg	39.91 Å
envelope_rg	34.61 Å
shape_rg	34.65 Å
total_rg	35.03 Å
total_atoms	7900
n_residues	988
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	113.9 Å
rg_real	35.00 Å
rg_real_error	0.85 Å
i0_real	2.0030e+08
i0_real_error	3.4520e+06
rg_reciprocal	34.88 Å
i0_reciprocal	200300000.0000
total_estimate	0.7870
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	30.4 Å
skewness	0.450
kurtosis	-0.584
angular_range	— – 0.2250 Å⁻¹
current_alpha	0.0000
highest_alpha	125700000.0000
n_real_points	46
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.782; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.881; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	GLYCEROL KINASE
formula_weight	56261.5 kDa
ec_number	2.7.1.30
mutation	S58W
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	Y,O
atom_count	7900

TEKKYIVALDQGTTSSRAVVMDHDANIISVSQREFEQIYPKPGWVEHDPMEIWATQSWTLVEVLAKADISSDQIAAIGITNQRETTIVWEKETGKPIYNAIVWQCRRTAEICEHLKRDGLEDYIRSNTGLVIDPYFSGTKVKWILDHVEGSRERARRGELLFGTVDTWLIWKMTQGRVHVTDYTNASRTMLFNIHTLDWDDKMLEVLDIPREMLPEVRRSSEVYGQTNIGGKGGTRIPISGIAGDQQAALFGQLCVKEGMAKNTYGTGCFMLMNTGEKAVKSENGLLTTIACGPTGEVNYALEGAVFMAGASIQWLRDEMKLINDAYDSEYFATKVQNTNGVYVVPAFTGLGAPYWDPYARGAIFGLTRGVNANHIIRATLESIAYQTRDVLEAMQADSGIRLHALRVDGGAVANNFLMQFQSDILGTRVERPEVREVTALGAAYLAGLAVGFWQNLDELQEKAVIEREFRPGIETTERNYRYAGWKKAVKRAMAWEEHDE

Source

organism	Escherichia coli
ncbi_taxonomy_id	562
host_organism	Escherichia coli

Entity 2 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
formula_weight	541.2 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	2

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6. Citations (1)

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length_a	99.767 Å
length_b	200.293 Å
length_c	114.738 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	3.000 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.1680
r_free	—

fit	/app/data/saxs_computation/bw/1bwf/1bwf.fit
pddf	/app/data/pr_computation/bw/1bwf/1bwf.pr.out
profile	/app/data/saxs_computation/bw/1bwf/1bwf.dat

ESCHERICHIA COLI GLYCEROL KINASE MUTANT WITH BOUND ATP ANALOG SHOWING SUBSTANTIAL DOMAIN MOTION

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