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1esp

NEUTRAL PROTEASE MUTANT E144S

Method: X-RAY DIFFRACTION D_max: 68.6 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1esp
deposition_date	1995-08-11
title	NEUTRAL PROTEASE MUTANT E144S
keywords	INACTIVE MUTANT E144S, HYDROLASE (METALLOPROTEINASE); HYDROLASE (METALLOPROTEINASE)
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	20.41 Å
rg_electron	19.61 Å
i0	21539900.00
molecular_weight	33963.0 kDa
excluded_volume	41717 Å³
envelope_volume	46570 Å³
shell_volume	20080 Å³
envelope_diameter	69.5 Å
shell_rg	25.84 Å
envelope_rg	19.84 Å
shape_rg	19.59 Å
total_rg	20.44 Å
total_atoms	2396
n_residues	317
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	68.6 Å
rg_real	20.39 Å
rg_real_error	0.48 Å
i0_real	2.1540e+07
i0_real_error	2.9740e+05
rg_reciprocal	20.39 Å
i0_reciprocal	21540000.0000
total_estimate	0.8714
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	24.5 Å
skewness	0.357
kurtosis	-0.240
angular_range	— – 0.3900 Å⁻¹
current_alpha	0.0000
highest_alpha	3880000.0000
n_real_points	71
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.796; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.938

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	NEUTRAL PROTEASE MUTANT E144S
formula_weight	33774.5 kDa
mutation	E144S
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2495

VTGTNKVGTGKGVLGDTKSLNTTLSGSSYYLQDNTRGATIFTYDAKNRSTLPGTLWADADNVFNAAYDAAAVDAHYYAGKTYDYYKATFNRNSINDAGAPLKSTVHYGSNYNNAFWNGSQMVYGDGDGVTFTSLSGGIDVIGHSLTHAVTENSSNLIYQNESGALNEAISDIFGTLVEFYDNRNPDWEIGEDIYTPGKAGDALRSMSDPTKYGDPDHYSKRYTGSSDNGGVHTNSGIINKQAYLLANGGTHYGVTVTGIGKDKLGAIYYRANTQYFTQSTTFSQARAGAVQAAADLYGANSAEVAAVKQSFSAVGVN

Source

organism	Bacillus cereus
ncbi_taxonomy_id	1396
host_organism	Bacillus subtilis

Entity 2 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	4

Entity 3 non-polymer

description	ZINC ION
formula_weight	65.4 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	99

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6. Citations (3)

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length_a	76.570 Å
length_b	76.570 Å
length_c	201.910 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	120.00 °
z_pdb	12

space_group	P 65 2 2
int_tables_number	179
crystal_system	—

resolution	2.800 Å
resolution_low	55.000 Å
r_factor	0.1780
r_work	0.1780
r_free	0.2230

fit	/app/data/saxs_computation/es/1esp/1esp.fit
pddf	/app/data/pr_computation/es/1esp/1esp.pr.out
profile	/app/data/saxs_computation/es/1esp/1esp.dat

NEUTRAL PROTEASE MUTANT E144S

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