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9ql0

E. coli IspH crystallized in the presence of adenosine hemisulfate

Method: X-RAY DIFFRACTION D_max: 87.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9ql0
deposition_date	2025-03-20
last_revision	2026-04-08
title	E. coli IspH crystallized in the presence of adenosine hemisulfate
keywords	iron-sulfur cluster, metalloenzyme, isoprenoid biosynthesis, OXIDOREDUCTASE; OXIDOREDUCTASE
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	27.49 Å
rg_electron	26.67 Å
i0	89046800.00
molecular_weight	70871.0 kDa
excluded_volume	87523 Å³
envelope_volume	111700 Å³
shell_volume	34433 Å³
envelope_diameter	95.8 Å
shell_rg	34.41 Å
envelope_rg	26.59 Å
shape_rg	26.76 Å
total_rg	27.15 Å
total_atoms	9880
n_residues	636
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	87.9 Å
rg_real	27.33 Å
rg_real_error	0.65 Å
i0_real	8.9050e+07
i0_real_error	1.2940e+06
rg_reciprocal	27.38 Å
i0_reciprocal	89050000.0000
total_estimate	0.8193
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	36.4 Å
skewness	0.154
kurtosis	-0.437
angular_range	— – 0.2900 Å⁻¹
current_alpha	0.0000
highest_alpha	17530000.0000
n_real_points	59
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.884; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	4-hydroxy-3-methylbut-2-enyl diphosphate reductase
formula_weight	36107.9 kDa
ec_number	1.17.7.4
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	10213

MRGSHHHHHHGSMQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYVVDSLRERGAIFIEQISEVPDGAILIFSAHGVSQAVRNEAKSRDLTVFDATCPLVTKVHMEVARASRRGEESILIGHAGHPEVEGTMGQYSNPEGGMYLVESPDDVWKLTVKNEEKLSFMTQTTLSVDDTSDVIDALRKRFPKIVGPRKDDICYATTNRQEAVRALAEQAEVVLVVGSKNSSNSNRLAELAQRMGKRAFLIDDAKDIQEEWVKEVKCVGVTAGASAPDILVQNVVARLQQLGGGEAIPLEGREENIVFEVPKELRVDIREV

Source

organism	Escherichia coli K-12
ncbi_taxonomy_id	83333
host_organism	Escherichia coli BL21(DE3)

Entity 2 non-polymer

description	IRON/SULFUR CLUSTER
formula_weight	351.6 kDa
src_method	syn
entity_count	2

Entity 3 non-polymer

description	SULFATE ION
formula_weight	96.1 kDa
src_method	syn
entity_count	2

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	249

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6. Citations (1)

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length_a	67.909 Å
length_b	81.291 Å
length_c	112.871 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	1.852 Å
resolution_low	47.361 Å
r_factor	—
r_work	0.2084
r_free	0.2533

fit	/app/data/saxs_computation/ql/9ql0/9ql0.fit
pddf	/app/data/pr_computation/ql/9ql0/9ql0.pr.out
profile	/app/data/saxs_computation/ql/9ql0/9ql0.dat

E. coli IspH crystallized in the presence of adenosine hemisulfate

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