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9wgw

Crystal structure of human Haspin with ATP-mimicking inhibitor LJ-4827

Method: X-RAY DIFFRACTION D_max: 69.5 Å Quality: REASONABLE

SAXS Profile

P(r) Distribution

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1. Structure Basics

entry_id	9wgw
deposition_date	2025-08-25
last_revision	2026-04-01
title	Crystal structure of human Haspin with ATP-mimicking inhibitor LJ-4827
keywords	kinase, inhibitor, CELL CYCLE; CELL CYCLE
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	21.38 Å
rg_electron	20.41 Å
i0	50224800.00
molecular_weight	36845.0 kDa
excluded_volume	35663 Å³
envelope_volume	58021 Å³
shell_volume	23366 Å³
envelope_diameter	73.3 Å
shell_rg	27.40 Å
envelope_rg	20.64 Å
shape_rg	20.34 Å
total_rg	21.18 Å
total_atoms	2800
n_residues	346
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	69.5 Å
rg_real	21.28 Å
rg_real_error	0.46 Å
i0_real	5.0220e+07
i0_real_error	6.7780e+05
rg_reciprocal	21.30 Å
i0_reciprocal	50230000.0000
total_estimate	0.6391
solution_quality	REASONABLE a REASONABLE solution
n_peaks	3
r_peak_primary	26.6 Å
skewness	0.229
kurtosis	-0.335
angular_range	— – 0.3700 Å⁻¹
current_alpha	0.0000
highest_alpha	7217000.0000
n_real_points	69
gnom_version	4.1.3
quality_criteria	AN1: 0.000; Oscil: 0.821; Stabil: 0.999; Sysdev: 0.281; Positv: 1.000; Valcen: 1.000; Smooth: 0.000

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4. Crystallography & Experiment

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5. Entities & Polymer Info (3)

Entity 1 polymer

description	Serine/threonine-protein kinase haspin
formula_weight	88629.6 kDa
ec_number	2.7.11.1
src_method	man
entity_count	1

Polymer

type	polypeptide(L)
strand_id	A
atom_count	2873

MAASLPGPGSRLFRTYGAADGRRQRRPGREAAQWFPPQDRRRFFNSSGSSDASIGDPSQSDDPDDPDDPDFPGSPVRRRRRRPGGRVPKDRPSLTVTPKRWKLRARPSLTVTPRRLGLRARPPQKCSTPCGPLRLPPFPSRDSGRLSPDLSVCGQPRDGDELGISASLFSSLASPCPGSPTPRDSVISIGTSACLVAASAVPSGLHLPEVSLDRASLPCSQEEATGGAKDTRMVHQTRASLRSVLFGLMNSGTPEDSEFRADGKNMRESCCKRKLVVGNGPEGPGLSSTGKRRATGQDSCQERGLQEAVRREHQEASVPKGRIVPRGIDRLERTRSSRKSKHQEATETSLLHSHRFKKGQKLGKDSFPTQDLTPLQNVCFWTKTRASFSFHKKKIVTDVSEVCSIYTTATSLSGSLLSECSNRPVMNRTSGAPSSWHSSSMYLLSPLNTLSISNKKASDAEKVYGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK

Source

organism	Homo sapiens
common_name	human
ncbi_taxonomy_id	9606
host_organism	Escherichia coli

Entity 2 non-polymer

description	;(2~{R},3~{R},4~{S},5~{R})-2-(4-azanyl-5-ethynyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]thiolane-3,4-diol ;
formula_weight	332.4 kDa
src_method	syn
entity_count	1

Entity 3 water

description	water
formula_weight	18.0 kDa
src_method	nat
entity_count	70

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6. Citations (1)

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length_a	76.854 Å
length_b	79.068 Å
length_c	82.432 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	orthorhombic

resolution	2.700 Å
resolution_low	35.160 Å
r_factor	0.2076
r_work	0.2046
r_free	0.2355

fit	/app/data/saxs_computation/wg/9wgw/9wgw.fit
pddf	/app/data/pr_computation/wg/9wgw/9wgw.pr.out
profile	/app/data/saxs_computation/wg/9wgw/9wgw.dat

Crystal structure of human Haspin with ATP-mimicking inhibitor LJ-4827

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