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1e8d

;MECHANISTIC ASPECTS OF CYANOGENESIS FROM ACTIVE SITE MUTANT SER80ALA OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA IN COMPLEX WITH ACETONE CYANOHYDRIN ;

Method: X-RAY DIFFRACTION D_max: 79.9 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1e8d
deposition_date	2000-09-19
title	;MECHANISTIC ASPECTS OF CYANOGENESIS FROM ACTIVE SITE MUTANT SER80ALA OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA IN COMPLEX WITH ACETONE CYANOHYDRIN ;
keywords	LYASE, HYDROXYNITRILE LYASE, ACTIVE SITE MUTANT, ACETONE CYANOHYDRIN COMPLEX; 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	25.36 Å
rg_electron	24.48 Å
i0	53652300.00
molecular_weight	59468.0 kDa
excluded_volume	75394 Å³
envelope_volume	84533 Å³
shell_volume	28593 Å³
envelope_diameter	85.0 Å
shell_rg	31.97 Å
envelope_rg	24.64 Å
shape_rg	24.49 Å
total_rg	25.27 Å
total_atoms	4200
n_residues	520
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	79.9 Å
rg_real	25.34 Å
rg_real_error	0.45 Å
i0_real	5.3650e+07
i0_real_error	7.5070e+05
rg_reciprocal	25.35 Å
i0_reciprocal	53650000.0000
total_estimate	0.9014
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.9 Å
skewness	0.324
kurtosis	-0.458
angular_range	— – 0.3150 Å⁻¹
current_alpha	0.0000
highest_alpha	12750000.0000
n_real_points	64
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.909; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.992

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	HYDROXYNITRILE LYASE
formula_weight	29819.2 kDa
ec_number	4.2.1.37
mutation	YES
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	4473

PISKMVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGEACAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA

Source

organism	MANIHOT ESCULENTA
common_name	CASSAVA
ncbi_taxonomy_id	3983
host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

description	2-HYDROXY-2-METHYLPROPANENITRILE
formula_weight	85.1 kDa
src_method	syn
entity_count	4

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	273

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6. Citations (2)

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length_a	105.900 Å
length_b	105.900 Å
length_c	187.800 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	16

space_group	P 41 21 2
int_tables_number	92
crystal_system	—

resolution	2.200 Å
resolution_low	8.000 Å
r_factor	0.1860
r_work	0.1860
r_free	0.2380

fit	/app/data/saxs_computation/e8/1e8d/1e8d.fit
pddf	/app/data/pr_computation/e8/1e8d/1e8d.pr.out
profile	/app/data/saxs_computation/e8/1e8d/1e8d.dat

;MECHANISTIC ASPECTS OF CYANOGENESIS FROM ACTIVE SITE MUTANT SER80ALA OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA IN COMPLEX WITH ACETONE CYANOHYDRIN ;

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