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1ea1

Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole

Method: X-RAY DIFFRACTION D_max: 72.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	1ea1
deposition_date	2000-11-02
title	Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole
keywords	OXIDOREDUCTASE, CYTOCHROME P450, 14 ALPHA-STEROL DEMETHYLASE, AZOLE INHIBITORS; OXIDOREDUCTASE
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	23.42 Å
rg_electron	22.14 Å
i0	44413600.00
molecular_weight	50721.0 kDa
excluded_volume	62991 Å³
envelope_volume	73462 Å³
shell_volume	27058 Å³
envelope_diameter	75.3 Å
shell_rg	29.69 Å
envelope_rg	22.58 Å
shape_rg	22.15 Å
total_rg	22.97 Å
total_atoms	3574
n_residues	447
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	72.6 Å
rg_real	23.31 Å
rg_real_error	0.37 Å
i0_real	4.4410e+07
i0_real_error	5.6610e+05
rg_reciprocal	23.34 Å
i0_reciprocal	44410000.0000
total_estimate	0.9037
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	27.9 Å
skewness	0.208
kurtosis	-0.415
angular_range	— – 0.3400 Å⁻¹
current_alpha	0.0000
highest_alpha	7211000.0000
n_real_points	66
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.920; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.991; Smooth: 0.993

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4. Crystallography & Experiment

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5. Entities & Polymer Info (4)

Entity 1 polymer

description	CYTOCHROME P450 51-LIKE RV0764C
formula_weight	51499.3 kDa
mutation	YES
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	3749

MSAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDECGDVGTFQLAGKQVVLLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGEGVVFDASPERRKEMLHNAALRGEQMKGHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQLDGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNGRIANPPTDKSDRDMLDVLIAVKAETGTPRFSADEITGMFISMMFAGHHTSSGTASWTLIELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPPLIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARYEQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMAQPPESYRNDHSKMVVQLAQPACVRYRRRTGVHHHH

Source

organism	MYCOBACTERIUM TUBERCULOSIS
ncbi_taxonomy_id	1773
host_organism	ESCHERICHIA COLI

Entity 2 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	1

Entity 3 non-polymer

description	2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL
formula_weight	306.3 kDa
src_method	syn
entity_count	1

Entity 4 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	175

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6. Citations (1)

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length_a	46.186 Å
length_b	84.258 Å
length_c	109.754 Å
angle_alpha	90.00 °
angle_beta	90.00 °
angle_gamma	90.00 °
z_pdb	4

space_group	P 21 21 21
int_tables_number	19
crystal_system	—

resolution	2.210 Å
resolution_low	38.000 Å
r_factor	0.2040
r_work	0.2040
r_free	0.2490

fit	/app/data/saxs_computation/ea/1ea1/1ea1.fit
pddf	/app/data/pr_computation/ea/1ea1/1ea1.pr.out
profile	/app/data/saxs_computation/ea/1ea1/1ea1.dat

Cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole

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