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9xg7

The crystal structure of MERS-CoV Main protease in complex with inhibitor FD2-21

Method: X-RAY DIFFRACTION D_max: 129.2 Å Quality: GOOD

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9xg7
deposition_date	2025-10-29
last_revision	2026-05-27
title	The crystal structure of MERS-CoV Main protease in complex with inhibitor FD2-21
keywords	MERS-CoV, Main protease, Inhibitor, VIRAL PROTEIN; VIRAL PROTEIN
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	40.66 Å
rg_electron	40.39 Å
i0	506506000.00
molecular_weight	122810.0 kDa
excluded_volume	118670 Å³
envelope_volume	223160 Å³
shell_volume	45993 Å³
envelope_diameter	130.0 Å
shell_rg	46.40 Å
envelope_rg	39.41 Å
shape_rg	40.37 Å
total_rg	40.64 Å
total_atoms	9227
n_residues	1216
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	129.2 Å
rg_real	40.71 Å
rg_real_error	1.20 Å
i0_real	5.0650e+08
i0_real_error	9.1230e+06
rg_reciprocal	40.66 Å
i0_reciprocal	506500000.0000
total_estimate	0.8840
solution_quality	GOOD a GOOD solution
n_peaks	1
r_peak_primary	39.8 Å
skewness	0.232
kurtosis	-0.861
angular_range	— – 0.1950 Å⁻¹
current_alpha	0.0000
highest_alpha	18120000.0000
n_real_points	40
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.886; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.911; Smooth: 0.918

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	3C-like proteinase nsp5
formula_weight	33094.8 kDa
ec_number	3.4.22.-
src_method	man
entity_count	4

Polymer

type	polypeptide(L)
strand_id	A,B,C,D
atom_count	9565

SGLVKMSHPSGDVEACMVQVTCGSMTLNGLWLDNTVWCPRHVMCPADQLSDPNYDALLISMTNHSFSVQKHIGAPANLRVVGHAMQGTLLKLTVDVANPSTPAYTFTTVKPGAAFSVLACYNGRPTGTFTVVMRPNYTIKGSFLCGSCGSVGYTKEGSVINFCYMHQMELANGTHTGSAFDGTMYGAFMDKQVHQVQLTDKYCSVNVVAWLYAAILNGCAWFVKPNRTSVVSFNEWALANQFTEFVGTQSVDMLAVKTGVAIEQLLYAIQQLYTGFQGKQILGSTMLEDEFTPEDVNMQIMGVV

Source

organism	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012)
common_name	MERS-CoV, Betacoronavirus England 1
ncbi_taxonomy_id	1263720
host_organism	Escherichia coli

Entity 2 non-polymer

description	7-(5-azanylpyridin-3-yl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione
formula_weight	342.8 kDa
src_method	syn
entity_count	3

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	338

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6. Citations (1)

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length_a	63.530 Å
length_b	91.130 Å
length_c	122.030 Å
angle_alpha	90.00 °
angle_beta	96.54 °
angle_gamma	90.00 °
z_pdb	8

space_group	P 1 21 1
int_tables_number	4
crystal_system	—

resolution	2.530 Å
resolution_low	36.020 Å
r_factor	0.2512
r_work	0.2485
r_free	0.2977

fit	/app/data/saxs_computation/xg/9xg7/9xg7.fit
pddf	/app/data/pr_computation/xg/9xg7/9xg7.pr.out
profile	/app/data/saxs_computation/xg/9xg7/9xg7.dat

The crystal structure of MERS-CoV Main protease in complex with inhibitor FD2-21

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