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1ajq

PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID

Method: X-RAY DIFFRACTION D_max: 84.5 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ajq
deposition_date	1997-05-07
title	PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID
keywords	ANTIBIOTIC RESISTANCE, LIGAND INDUCED CONFORMATIONAL CHANGE, HYDROLASE; ANTIBIOTIC RESISTANCE
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	27.93 Å
rg_electron	26.80 Å
i0	119353000.00
molecular_weight	85994.0 kDa
excluded_volume	107350 Å³
envelope_volume	127420 Å³
shell_volume	38173 Å³
envelope_diameter	90.8 Å
shell_rg	35.49 Å
envelope_rg	26.90 Å
shape_rg	26.77 Å
total_rg	27.72 Å
total_atoms	6080
n_residues	763
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	84.5 Å
rg_real	27.75 Å
rg_real_error	0.47 Å
i0_real	1.1940e+08
i0_real_error	1.6500e+06
rg_reciprocal	27.81 Å
i0_reciprocal	119400000.0000
total_estimate	0.8913
solution_quality	GOOD a GOOD solution
n_peaks	2
r_peak_primary	35.6 Å
skewness	0.155
kurtosis	-0.501
angular_range	— – 0.2850 Å⁻¹
current_alpha	0.0000
highest_alpha	34230000.0000
n_real_points	58
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.953; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.988; Smooth: 0.736

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4. Crystallography & Experiment

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5. Entities & Polymer Info (5)

Entity 1 polymer

description	PENICILLIN AMIDOHYDROLASE
formula_weight	23838.8 kDa
ec_number	3.5.1.11
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	6768

EQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTA

Entity 2 polymer

description	PENICILLIN AMIDOHYDROLASE
formula_weight	62428.5 kDa
ec_number	3.5.1.11
src_method	nat
entity_count	1

Polymer

type	polypeptide(L)
strand_id	B

SNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQQWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR

Entity 3 non-polymer

description	CALCIUM ION
formula_weight	40.1 kDa
src_method	syn
entity_count	1

Entity 4 non-polymer

description	THIOPHENEACETIC ACID
formula_weight	142.2 kDa
src_method	syn
entity_count	1

Entity 5 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	660

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6. Citations (4)

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length_a	52.120 Å
length_b	65.080 Å
length_c	76.300 Å
angle_alpha	100.20 °
angle_beta	111.44 °
angle_gamma	105.81 °
z_pdb	1

space_group	P 1
int_tables_number	1
crystal_system	—

resolution	2.050 Å
resolution_low	19.850 Å
r_factor	—
r_work	0.1645
r_free	0.2325

fit	/app/data/saxs_computation/aj/1ajq/1ajq.fit
pddf	/app/data/pr_computation/aj/1ajq/1ajq.pr.out
profile	/app/data/saxs_computation/aj/1ajq/1ajq.dat

PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID

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 (5)

Entity 1 polymer

Polymer

Entity 2 polymer

Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. Citations (4)

7. Files & Curves (10)

Files (7)

Curves (3)