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1ahj

NITRILE HYDRATASE

Method: X-RAY DIFFRACTION D_max: 151.7 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ahj
deposition_date	1997-04-05
title	NITRILE HYDRATASE
keywords	NITRILE HYDRATASE, IRON CENTER, NON-HEME IRON, 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	45.26 Å
rg_electron	44.95 Å
i0	494754000.00
molecular_weight	182020.0 kDa
excluded_volume	227090 Å³
envelope_volume	320370 Å³
shell_volume	61773 Å³
envelope_diameter	146.9 Å
shell_rg	47.71 Å
envelope_rg	43.55 Å
shape_rg	44.97 Å
total_rg	45.02 Å
total_atoms	12832
n_residues	1640
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	151.7 Å
rg_real	45.22 Å
rg_real_error	1.56 Å
i0_real	4.9480e+08
i0_real_error	9.3730e+06
rg_reciprocal	45.26 Å
i0_reciprocal	494800000.0000
total_estimate	0.8802
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	60.7 Å
skewness	0.222
kurtosis	-0.495
angular_range	— – 0.1750 Å⁻¹
current_alpha	0.0000
highest_alpha	64650000.0000
n_real_points	36
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.859; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.971; Smooth: 0.891

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	NITRILE HYDRATASE (SUBUNIT ALPHA)
formula_weight	22991.0 kDa
ec_number	4.2.1.84
src_method	nat
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,C,E,G
atom_count	12832

MSVTIDHTTENAAPAQAAVSDRAWALFRALDGKGLVPDGYVEGWKKTFEEDFSPRRGAELVARAWTDPEFRQLLLTDGTAAVAQYGYLGPQGEYIVAVEDTPTLKNVIVCSLCSCTAWPILGLPPTWYKSFEYRARVVREPRKVLSEMGTEIASDIEIRVYDTTAETRYMVLPQRPAGTEGWSQEQLQEIVTKDCLIGVAIPQVPTV

Entity 2 polymer

description	NITRILE HYDRATASE (SUBUNIT BETA)
formula_weight	23515.3 kDa
ec_number	4.2.1.84
src_method	nat
entity_count	4

Polymer

type	polypeptide(L)
strand_id	B,D,F,H

MDGVHDLAGVQGFGKVPHTVDADIGPTFHAEWEHLPYSLMFAGVAELGAFSVDEVRYVVERMEPRHYMMTPYYERYVIGVATLMVEKGILTQDELESLAGGPFPLSRPSESEGRPAPVETTTFEVGQRVRVRDEYVPGHIRMPAYCRGRVGTISHRTTEKWPFPDAIGHGRNDAGEEPTYHVKFAAEELFGSDTDGGSVVVDLFEGYLEPAA

Entity 3 non-polymer

description	FE (III) ION
formula_weight	55.8 kDa
src_method	syn
entity_count	4

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6. Citations (1)

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length_a	88.854 Å
length_b	144.239 Å
length_c	159.876 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.650 Å
resolution_low	7.500 Å
r_factor	0.2640
r_work	0.2640
r_free	0.2890

fit	/app/data/saxs_computation/ah/1ahj/1ahj.fit
pddf	/app/data/pr_computation/ah/1ahj/1ahj.pr.out
profile	/app/data/saxs_computation/ah/1ahj/1ahj.dat

NITRILE HYDRATASE

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

5. Entities & Polymer Info (3)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 non-polymer

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)