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9uxz

Crystal structure of the P450BM3 triple mutant F87A/L215W/H408W from Priestia megaterium

Method: X-RAY DIFFRACTION D_max: 98.6 Å Quality: EXCELLENT

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9uxz
deposition_date	2025-05-14
last_revision	2026-05-27
title	Crystal structure of the P450BM3 triple mutant F87A/L215W/H408W from Priestia megaterium
keywords	Cytochrome P450, Monooxygenase, Metalloprotein, OXIDOREDUCTASE; 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	31.54 Å
rg_electron	30.52 Å
i0	163472000.00
molecular_weight	104730.0 kDa
excluded_volume	132130 Å³
envelope_volume	158790 Å³
shell_volume	42451 Å³
envelope_diameter	106.9 Å
shell_rg	38.57 Å
envelope_rg	30.41 Å
shape_rg	30.54 Å
total_rg	31.15 Å
total_atoms	7386
n_residues	914
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	98.6 Å
rg_real	31.46 Å
rg_real_error	0.57 Å
i0_real	1.6350e+08
i0_real_error	2.5530e+06
rg_reciprocal	31.50 Å
i0_reciprocal	163500000.0000
total_estimate	0.9011
solution_quality	EXCELLENT a EXCELLENT solution
n_peaks	2
r_peak_primary	37.5 Å
skewness	0.268
kurtosis	-0.464
angular_range	— – 0.2500 Å⁻¹
current_alpha	0.0000
highest_alpha	44540000.0000
n_real_points	51
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.934; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.998; Smooth: 0.910

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4. Crystallography & Experiment

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5. Entities & Polymer Info (7)

Entity 1 polymer

description	Bifunctional cytochrome P450/NADPH--P450 reductase
formula_weight	53473.9 kDa
ec_number	1.14.14.1,1.6.2.4
mutation	F87A,L215W,H408W
src_method	man
entity_count	2

Polymer

type	polypeptide(L)
strand_id	A,B
atom_count	8692

GMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDWVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALWEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLLEHHHHHH

Source

organism	;Priestia megaterium (strain ATCC 14581 / DSM 32 / CCUG 1817 / JCM 2506 / NBRC 15308 / NCIMB 9376 / NCTC 10342 / NRRL B-14308 / VKM B-512 / Ford 19) ;
common_name	Bacillus megaterium
ncbi_taxonomy_id	1348623
host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

description	I7X-PHE-PHE
formula_weight	476.6 kDa
src_method	syn
entity_count	2

Polymer

type	polypeptide(L)
strand_id	D,E

XFF

Entity 3 non-polymer

description	PROTOPORPHYRIN IX CONTAINING FE
formula_weight	616.5 kDa
src_method	syn
entity_count	2

Entity 4 non-polymer

description	GLYCEROL
formula_weight	92.1 kDa
src_method	syn
entity_count	1

Entity 5 non-polymer

description	METHANOL
formula_weight	32.0 kDa
src_method	syn
entity_count	5

Entity 6 non-polymer

description	MAGNESIUM ION
formula_weight	24.3 kDa
src_method	syn
entity_count	2

Entity 7 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	1226

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6. Citations (1)

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length_a	58.703 Å
length_b	128.222 Å
length_c	150.050 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	1.700 Å
resolution_low	54.670 Å
r_factor	0.1855
r_work	0.1851
r_free	0.2091

fit	/app/data/saxs_computation/ux/9uxz/9uxz.fit
pddf	/app/data/pr_computation/ux/9uxz/9uxz.pr.out
profile	/app/data/saxs_computation/ux/9uxz/9uxz.dat

Crystal structure of the P450BM3 triple mutant F87A/L215W/H408W from Priestia megaterium

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 (7)

Entity 1 polymer

Polymer

Source

Entity 2 polymer

Polymer

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 non-polymer

Entity 6 non-polymer

Entity 7 water

6. Citations (1)

7. Files & Curves (10)

Files (7)

Curves (3)