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1epv

ALANINE RACEMASE WITH BOUND INHIBITOR DERIVED FROM D-CYCLOSERINE

Method: X-RAY DIFFRACTION D_max: 91.4 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1epv
deposition_date	2000-03-29
title	ALANINE RACEMASE WITH BOUND INHIBITOR DERIVED FROM D-CYCLOSERINE
keywords	alpha-beta barrel, ISOMERASE; ISOMERASE
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	28.32 Å
rg_electron	27.46 Å
i0	116957000.00
molecular_weight	86476.0 kDa
excluded_volume	108670 Å³
envelope_volume	126470 Å³
shell_volume	37595 Å³
envelope_diameter	94.8 Å
shell_rg	35.63 Å
envelope_rg	27.65 Å
shape_rg	27.48 Å
total_rg	28.14 Å
total_atoms	6101
n_residues	760
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	91.4 Å
rg_real	28.29 Å
rg_real_error	0.53 Å
i0_real	1.1700e+08
i0_real_error	1.6330e+06
rg_reciprocal	28.30 Å
i0_reciprocal	117000000.0000
total_estimate	0.6853
solution_quality	REASONABLE a REASONABLE solution
n_peaks	2
r_peak_primary	32.6 Å
skewness	0.357
kurtosis	-0.344
angular_range	— – 0.2800 Å⁻¹
current_alpha	0.0000
highest_alpha	63710000.0000
n_real_points	57
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.876; Stabil: 1.000; Sysdev: 0.109; Positv: 1.000; Valcen: 0.998; Smooth: 0.951

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	ALANINE RACEMASE
formula_weight	43563.9 kDa
ec_number	5.1.1.1
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	6356

NDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGASRLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSGPFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSYQYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYPLKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVDGQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTISYRVPRIFFRHKRIMEVRNAIGRGESSA

Source

organism	Geobacillus stearothermophilus
ncbi_taxonomy_id	1422
host_organism	Escherichia coli

Entity 2 non-polymer

description	D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-N,O-CYCLOSERYLAMIDE
formula_weight	333.2 kDa
src_method	syn
entity_count	2

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	255

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6. Citations (1)

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length_a	99.157 Å
length_b	90.243 Å
length_c	85.261 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	2.200 Å
resolution_low	28.790 Å
r_factor	0.2060
r_work	0.2060
r_free	0.2260

fit	/app/data/saxs_computation/ep/1epv/1epv.fit
pddf	/app/data/pr_computation/ep/1epv/1epv.pr.out
profile	/app/data/saxs_computation/ep/1epv/1epv.dat

ALANINE RACEMASE WITH BOUND INHIBITOR DERIVED FROM D-CYCLOSERINE

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