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1c3s

CRYSTAL STRUCTURE OF AN HDAC HOMOLOG COMPLEXED WITH SAHA

Method: X-RAY DIFFRACTION D_max: 63.9 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1c3s
deposition_date	1999-07-28
title	CRYSTAL STRUCTURE OF AN HDAC HOMOLOG COMPLEXED WITH SAHA
keywords	ALPHA/BETA FOLD, HYDROXAMIC ACID, PENTA-COORDINATED ZINC, CHARGE-RELAY SYSTEM, LYASE; LYASE
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	20.63 Å
rg_electron	19.45 Å
i0	28416800.00
molecular_weight	42586.0 kDa
excluded_volume	53900 Å³
envelope_volume	59132 Å³
shell_volume	24248 Å³
envelope_diameter	65.6 Å
shell_rg	27.14 Å
envelope_rg	19.89 Å
shape_rg	19.42 Å
total_rg	20.54 Å
total_atoms	3009
n_residues	372
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	63.9 Å
rg_real	20.48 Å
rg_real_error	0.37 Å
i0_real	2.8420e+07
i0_real_error	3.6030e+05
rg_reciprocal	20.50 Å
i0_reciprocal	28420000.0000
total_estimate	0.8171
solution_quality	GOOD a GOOD solution
n_peaks	3
r_peak_primary	25.9 Å
skewness	0.103
kurtosis	-0.495
angular_range	— – 0.3850 Å⁻¹
current_alpha	0.0000
highest_alpha	7568000.0000
n_real_points	70
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.883; Stabil: 0.996; Sysdev: 1.000; Positv: 1.000; Valcen: 0.982; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	HDLP (HISTONE DEACETYLASE-LIKE PROTEIN)
formula_weight	42701.6 kDa
mutation	C75S, C77S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3151

MKKVKLIGTLDYGKYRYPKNHPLKIPRVSLLLRFKDAMNLIDEKELIKSRPATKEELLLFHTEDYINTLMEAERSQSVPKGAREKYNIGGYENPVSYAMFTGSSLATGSTVQAIEEFLKGNVAFNPAGGMHHAFKSRANGFCYINNPAVGIEYLRKKGFKRILYIDLDAHHCDGVQEAFYDTDQVFVLSLHQSPEYAFPFEKGFLEEIGEGKGKGYNLNIPLPKGLNDNEFLFALEKSLEIVKEVFEPEVYLLQLGTDPLLEDYLSKFNLSNVAFLKAFNIVREVFGEGVYLGGGGYHPYALARAWTLIWCELSGREVPEKLNNKAKELLKSIDFEEFDDEVDRSYMLETLKDPWRGGEVRKEVKDTLEKAKASS

Source

organism	Aquifex aeolicus
ncbi_taxonomy_id	63363
host_organism	Escherichia coli

Entity 2 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	OCTANEDIOIC ACID HYDROXYAMIDE PHENYLAMIDE
formula_weight	264.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	142

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6. Citations (1)

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length_a	51.495 Å
length_b	94.155 Å
length_c	78.977 Å
angle_alpha	90.00 °
angle_beta	97.02 °
angle_gamma	90.00 °
z_pdb	4

space_group	C 1 2 1
int_tables_number	5
crystal_system	—

resolution	2.500 Å
resolution_low	20.000 Å
r_factor	—
r_work	0.2000
r_free	0.2770

fit	/app/data/saxs_computation/c3/1c3s/1c3s.fit
pddf	/app/data/pr_computation/c3/1c3s/1c3s.pr.out
profile	/app/data/saxs_computation/c3/1c3s/1c3s.dat

CRYSTAL STRUCTURE OF AN HDAC HOMOLOG COMPLEXED WITH SAHA

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