PDB-9rls: PARP10 catalytic domain in complex with OUL499

ID or keywords:

Entry

Database: PDB / ID: 9rls

Title

PARP10 catalytic domain in complex with OUL499

Components

Poly [ADP-ribose] polymerase 10

Keywords

TRANSFERASE / Inhibitor / Complex / ADP-ribosyltransferase

Function / homology

Function and homology information

negative regulation of protein K63-linked ubiquitination / NAD+-protein-lysine ADP-ribosyltransferase activity / : / Maturation of nucleoprotein / Maturation of nucleoprotein / protein auto-ADP-ribosylation / K63-linked polyubiquitin modification-dependent protein binding / NAD+-protein-aspartate ADP-ribosyltransferase activity / negative regulation of NF-kappaB transcription factor activity / protein poly-ADP-ribosylation ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.75 Å

Authors

Alaviuhkola, J. / Lehtio, L.

Funding support

Finland, 3items

Citation

Journal: Eur.J.Med.Chem. / Year: 2025
Title: Optimization of 2,3-dihydrophthalazine-1,4-dione PARP inhibitor scaffold for nanomolar potency and specificity towards human PARP10.
Authors: Alaviuhkola, J. / Nizi, M.G. / Vagaggini, C. / Sarnari, C. / Lippok, B. / Maksimainen, M.M. / Bosetti, C. / Dhakar, S.S. / Manfroni, G. / Massari, S. / Dreassi, E. / Korn, P. / Tabarrini, O. / Lehtio, L.

History

Deposition	Jun 17, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 17, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9rls.cif.gz	594.8 KB	Display	PDBx/mmCIF format
PDB format	pdb9rls.ent.gz		Display	PDB format
PDBx/mmJSON format	9rls.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9rls_validation.pdf.gz	2.2 MB	Display	wwPDB validaton report
Full document	9rls_full_validation.pdf.gz	2.2 MB	Display
Data in XML	9rls_validation.xml.gz	41.7 KB	Display
Data in CIF	9rls_validation.cif.gz	52.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rl/9rls ftp://data.pdbj.org/pub/pdb/validation_reports/rl/9rls	HTTPS FTP

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Related structure data

Related structure data	9rloC 9rlpC 9rlqC 9rlrC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Experimental dataset #1	Data reference: 10.23729/fd-254b174b-3e7f-3261-9ffc-1d4147113de1 Data set type: diffraction image data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Poly [ADP-ribose] polymerase 10

B: Poly [ADP-ribose] polymerase 10

C: Poly [ADP-ribose] polymerase 10

D: Poly [ADP-ribose] polymerase 10

E: Poly [ADP-ribose] polymerase 10

F: Poly [ADP-ribose] polymerase 10

G: Poly [ADP-ribose] polymerase 10

H: Poly [ADP-ribose] polymerase 10

hetero molecules

175 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
Evidence: gel filtration
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Poly [ADP-ribose] polymerase 10

hetero molecules

defined by author
21.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	48.590, 71.650, 131.460
Angle α, β, γ (deg.)	102.572, 96.375, 90.006
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	SER	SER	VAL	VAL	A	A	817 - 1007	1 - 191
2	2	1	SER	SER	VAL	VAL	B	B	817 - 1007	1 - 191
3	3	2	SER	SER	VAL	VAL	A	A	817 - 1007	1 - 191
4	4	2	SER	SER	VAL	VAL	C	C	817 - 1007	1 - 191
5	5	3	SER	SER	VAL	VAL	A	A	817 - 1007	1 - 191
6	6	3	SER	SER	VAL	VAL	D	D	817 - 1007	1 - 191
7	7	4	SER	SER	VAL	VAL	A	A	817 - 1007	1 - 191
8	8	4	SER	SER	VAL	VAL	E	E	817 - 1007	1 - 191
9	9	5	LEU	LEU	HIS	HIS	A	A	820 - 1006	4 - 190
10	10	5	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
11	11	6	SER	SER	VAL	VAL	A	A	817 - 1007	1 - 191
12	12	6	SER	SER	VAL	VAL	G	G	817 - 1007	1 - 191
13	13	7	SER	SER	VAL	VAL	A	A	817 - 1007	1 - 191
14	14	7	SER	SER	VAL	VAL	H	H	817 - 1007	1 - 191
15	15	8	SER	SER	VAL	VAL	B	B	817 - 1007	1 - 191
16	16	8	SER	SER	VAL	VAL	C	C	817 - 1007	1 - 191
17	17	9	SER	SER	VAL	VAL	B	B	817 - 1007	1 - 191
18	18	9	SER	SER	VAL	VAL	D	D	817 - 1007	1 - 191
19	19	10	SER	SER	VAL	VAL	B	B	817 - 1007	1 - 191
20	20	10	SER	SER	VAL	VAL	E	E	817 - 1007	1 - 191
21	21	11	LEU	LEU	HIS	HIS	B	B	820 - 1006	4 - 190
22	22	11	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
23	23	12	SER	SER	VAL	VAL	B	B	817 - 1007	1 - 191
24	24	12	SER	SER	VAL	VAL	G	G	817 - 1007	1 - 191
25	25	13	SER	SER	VAL	VAL	B	B	817 - 1007	1 - 191
26	26	13	SER	SER	VAL	VAL	H	H	817 - 1007	1 - 191
27	27	14	SER	SER	VAL	VAL	C	C	817 - 1007	1 - 191
28	28	14	SER	SER	VAL	VAL	D	D	817 - 1007	1 - 191
29	29	15	SER	SER	VAL	VAL	C	C	817 - 1007	1 - 191
30	30	15	SER	SER	VAL	VAL	E	E	817 - 1007	1 - 191
31	31	16	LEU	LEU	HIS	HIS	C	C	820 - 1006	4 - 190
32	32	16	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
33	33	17	SER	SER	VAL	VAL	C	C	817 - 1007	1 - 191
34	34	17	SER	SER	VAL	VAL	G	G	817 - 1007	1 - 191
35	35	18	SER	SER	VAL	VAL	C	C	817 - 1007	1 - 191
36	36	18	SER	SER	VAL	VAL	H	H	817 - 1007	1 - 191
37	37	19	SER	SER	VAL	VAL	D	D	817 - 1007	1 - 191
38	38	19	SER	SER	VAL	VAL	E	E	817 - 1007	1 - 191
39	39	20	LEU	LEU	HIS	HIS	D	D	820 - 1006	4 - 190
40	40	20	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
41	41	21	SER	SER	VAL	VAL	D	D	817 - 1007	1 - 191
42	42	21	SER	SER	VAL	VAL	G	G	817 - 1007	1 - 191
43	43	22	SER	SER	VAL	VAL	D	D	817 - 1007	1 - 191
44	44	22	SER	SER	VAL	VAL	H	H	817 - 1007	1 - 191
45	45	23	LEU	LEU	HIS	HIS	E	E	820 - 1006	4 - 190
46	46	23	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
47	47	24	SER	SER	VAL	VAL	E	E	817 - 1007	1 - 191
48	48	24	SER	SER	VAL	VAL	G	G	817 - 1007	1 - 191
49	49	25	SER	SER	VAL	VAL	E	E	817 - 1007	1 - 191
50	50	25	SER	SER	VAL	VAL	H	H	817 - 1007	1 - 191
51	51	26	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
52	52	26	LEU	LEU	HIS	HIS	G	G	820 - 1006	4 - 190
53	53	27	LEU	LEU	HIS	HIS	F	F	820 - 1006	4 - 190
54	54	27	LEU	LEU	HIS	HIS	H	H	820 - 1006	4 - 190
55	55	28	SER	SER	VAL	VAL	G	G	817 - 1007	1 - 191
56	56	28	SER	SER	VAL	VAL	H	H	817 - 1007	1 - 191

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56

#1: Protein	Poly [ADP-ribose] polymerase 10 / PARP-10 / ADP-ribosyltransferase diphtheria toxin-like 10 / ARTD10 Mass: 21628.586 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PARP10 / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: Q53GL7, NAD+ ADP-ribosyltransferase
#2: Chemical	ChemComp-A1JHC / 6-[(3-chlorophenyl)methoxy]-2,3-dihydrophthalazine-1,4-dione Mass: 302.712 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₅H₁₁ClN₂O₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 54 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.56 Å³/Da / Density % sol: 52.04 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7 / Details: 0.1M HEPES, 10% w/v PEG 6000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: MASSIF-1 / Wavelength: 0.96546 Å
Detector	Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: May 13, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.96546 Å / Relative weight: 1
Reflection	Resolution: 2.75→50 Å / Num. obs: 40627 / % possible obs: 90.9 % / Redundancy: 1.7 % / CC_1/2: 0.996 / R_merge(I) obs: 0.053 / R_rim(I) all: 0.075 / Net I/σ(I): 10.01
Reflection shell	Resolution: 2.75→2.82 Å / Redundancy: 1.5 % / R_merge(I) obs: 0.335 / Num. unique obs: 1999 / CC_1/2: 0.739 / R_rim(I) all: 0.473 / % possible all: 60.7

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
XSCALE		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.75→48.321 Å / Cor.coef. F_o:F_c: 0.928 / Cor.coef. F_o:F_c free: 0.892 / SU B: 16.564 / SU ML: 0.324 / Cross valid method: FREE R-VALUE / ESU R Free: 0.43
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2645	2032	5.002 %
R_work	0.214	38595	-
all	0.217	-	-
obs	-	40627	90.911 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 49.846 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.057 Å²	0.504 Å²	0.343 Å²
2-	-	0.156 Å²	-1.006 Å²
3-	-	-	1.131 Å²

Refinement step

Cycle: LAST / Resolution: 2.75→48.321 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11992	0	168	54	12214

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.013	12458
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.014	11575
X-RAY DIFFRACTION	r_angle_refined_deg	1.69	1.656	16922
X-RAY DIFFRACTION	r_angle_other_deg	1.21	1.577	26383
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.675	5	1493
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	25.983	19.155	805
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.561	15	1914
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.057	15	168
X-RAY DIFFRACTION	r_chiral_restr	0.066	0.2	1532
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	14322
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3286
X-RAY DIFFRACTION	r_nbd_refined	0.206	0.2	2008
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.187	0.2	10742
X-RAY DIFFRACTION	r_nbtor_refined	0.166	0.2	5760
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.077	0.2	6849
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.153	0.2	279
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.436	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.136	0.2	32
X-RAY DIFFRACTION	r_nbd_other	0.226	0.2	157
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.166	0.2	13
X-RAY DIFFRACTION	r_mcbond_it	5.404	5.094	6014
X-RAY DIFFRACTION	r_mcbond_other	5.397	5.093	6013
X-RAY DIFFRACTION	r_mcangle_it	7.908	7.625	7490
X-RAY DIFFRACTION	r_mcangle_other	7.91	7.626	7491
X-RAY DIFFRACTION	r_scbond_it	5.651	5.527	6444
X-RAY DIFFRACTION	r_scbond_other	5.65	5.527	6445
X-RAY DIFFRACTION	r_scangle_it	8.471	8.118	9431
X-RAY DIFFRACTION	r_scangle_other	8.47	8.118	9432
X-RAY DIFFRACTION	r_lrange_it	11.047	56.244	12778
X-RAY DIFFRACTION	r_lrange_other	11.047	56.242	12779
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.053	0.05	5918
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.04	0.05	5940
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.055	0.05	5935
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.049	0.05	5924
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.053	0.05	5833
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.057	0.05	5903
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.039	0.05	5972
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.054	0.05	5898
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.056	0.05	5943
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.052	0.05	5864
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.054	0.05	5809
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.051	0.05	5934
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.049	0.05	5910
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.048	0.05	5959
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.044	0.05	5938
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.046	0.05	5837
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.058	0.05	5891
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.037	0.05	5958
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.047	0.05	5935
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.058	0.05	5832
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.066	0.05	5886
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.046	0.05	5954
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.048	0.05	5807
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.053	0.05	5872
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.035	0.05	5946
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.046	0.05	5854
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.045	0.05	5865
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.051	0.05	5907

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.05279	0.0501
1	2	B	X-RAY DIFFRACTION	Local ncs	0.05279	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.03986	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.03986	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.05493	0.0501
3	6	D	X-RAY DIFFRACTION	Local ncs	0.05493	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.04898	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.04898	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.05319	0.0501
5	10	F	X-RAY DIFFRACTION	Local ncs	0.05319	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.05651	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.05651	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.03933	0.0501
7	14	H	X-RAY DIFFRACTION	Local ncs	0.03933	0.0501
8	15	B	X-RAY DIFFRACTION	Local ncs	0.05436	0.0501
8	16	C	X-RAY DIFFRACTION	Local ncs	0.05436	0.0501
9	17	B	X-RAY DIFFRACTION	Local ncs	0.05598	0.05011
9	18	D	X-RAY DIFFRACTION	Local ncs	0.05598	0.05011
10	19	B	X-RAY DIFFRACTION	Local ncs	0.05171	0.0501
10	20	E	X-RAY DIFFRACTION	Local ncs	0.05171	0.0501
11	21	B	X-RAY DIFFRACTION	Local ncs	0.05428	0.0501
11	22	F	X-RAY DIFFRACTION	Local ncs	0.05428	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.05108	0.0501
12	24	G	X-RAY DIFFRACTION	Local ncs	0.05108	0.0501
13	25	B	X-RAY DIFFRACTION	Local ncs	0.04889	0.0501
13	26	H	X-RAY DIFFRACTION	Local ncs	0.04889	0.0501
14	27	C	X-RAY DIFFRACTION	Local ncs	0.04755	0.05011
14	28	D	X-RAY DIFFRACTION	Local ncs	0.04755	0.05011
15	29	C	X-RAY DIFFRACTION	Local ncs	0.04386	0.05011
15	30	E	X-RAY DIFFRACTION	Local ncs	0.04386	0.05011
16	31	C	X-RAY DIFFRACTION	Local ncs	0.04633	0.05011
16	32	F	X-RAY DIFFRACTION	Local ncs	0.04633	0.05011
17	33	C	X-RAY DIFFRACTION	Local ncs	0.05798	0.0501
17	34	G	X-RAY DIFFRACTION	Local ncs	0.05798	0.0501
18	35	C	X-RAY DIFFRACTION	Local ncs	0.03719	0.05011
18	36	H	X-RAY DIFFRACTION	Local ncs	0.03719	0.05011
19	37	D	X-RAY DIFFRACTION	Local ncs	0.04719	0.05011
19	38	E	X-RAY DIFFRACTION	Local ncs	0.04719	0.05011
20	39	D	X-RAY DIFFRACTION	Local ncs	0.05762	0.05011
20	40	F	X-RAY DIFFRACTION	Local ncs	0.05762	0.05011
21	41	D	X-RAY DIFFRACTION	Local ncs	0.06591	0.0501
21	42	G	X-RAY DIFFRACTION	Local ncs	0.06591	0.0501
22	43	D	X-RAY DIFFRACTION	Local ncs	0.04635	0.05011
22	44	H	X-RAY DIFFRACTION	Local ncs	0.04635	0.05011
23	45	E	X-RAY DIFFRACTION	Local ncs	0.04839	0.05011
23	46	F	X-RAY DIFFRACTION	Local ncs	0.04839	0.05011
24	47	E	X-RAY DIFFRACTION	Local ncs	0.05282	0.0501
24	48	G	X-RAY DIFFRACTION	Local ncs	0.05282	0.0501
25	49	E	X-RAY DIFFRACTION	Local ncs	0.03493	0.05011
25	50	H	X-RAY DIFFRACTION	Local ncs	0.03493	0.05011
26	51	F	X-RAY DIFFRACTION	Local ncs	0.04614	0.0501
26	52	G	X-RAY DIFFRACTION	Local ncs	0.04614	0.0501
27	53	F	X-RAY DIFFRACTION	Local ncs	0.045	0.05011
27	54	H	X-RAY DIFFRACTION	Local ncs	0.045	0.05011
28	55	G	X-RAY DIFFRACTION	Local ncs	0.05136	0.0501
28	56	H	X-RAY DIFFRACTION	Local ncs	0.05136	0.0501

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.75-2.822	0.388	100	0.306	1899	X-RAY DIFFRACTION	60.6125
2.822-2.899	0.379	120	0.313	2282	X-RAY DIFFRACTION	74.1129
2.899-2.983	0.31	147	0.268	2782	X-RAY DIFFRACTION	93.3992
2.983-3.075	0.321	144	0.232	2746	X-RAY DIFFRACTION	95.191
3.075-3.175	0.279	141	0.223	2677	X-RAY DIFFRACTION	96.1775
3.175-3.287	0.303	139	0.232	2640	X-RAY DIFFRACTION	96.6945
3.287-3.411	0.301	130	0.215	2466	X-RAY DIFFRACTION	95.2661
3.411-3.55	0.252	126	0.198	2406	X-RAY DIFFRACTION	94.867
3.55-3.708	0.272	122	0.201	2300	X-RAY DIFFRACTION	95.6934
3.708-3.888	0.221	114	0.203	2183	X-RAY DIFFRACTION	94.6436
3.888-4.099	0.248	110	0.194	2081	X-RAY DIFFRACTION	94.5619
4.099-4.347	0.244	104	0.201	1971	X-RAY DIFFRACTION	94.3182
4.347-4.647	0.235	95	0.181	1810	X-RAY DIFFRACTION	94.0276
4.647-5.018	0.225	91	0.18	1731	X-RAY DIFFRACTION	94.6002
5.018-5.496	0.285	83	0.22	1581	X-RAY DIFFRACTION	94.0644
5.496-6.144	0.26	76	0.231	1447	X-RAY DIFFRACTION	95.8464
6.144-7.092	0.278	68	0.218	1283	X-RAY DIFFRACTION	96.3623
7.092-8.679	0.187	55	0.184	1051	X-RAY DIFFRACTION	94.2078
8.679-12.245	0.216	44	0.202	823	X-RAY DIFFRACTION	93.9328
12.245-48.321	0.418	23	0.401	436	X-RAY DIFFRACTION	92.5403

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