PDB-9f7z: Crystal structure of human 4-1BB/TNFRSF9 in complex with the anti...

ID or keywords:

Entry

Database: PDB / ID: 9f7z

Title

Crystal structure of human 4-1BB/TNFRSF9 in complex with the anti-4-1BB DARPin protein

Components

Tumor necrosis factor receptor superfamily member 9
anti-4-1BB DARPin

Keywords

PROTEIN BINDING / Tumor necrosis factor receptor superfamily member 9 / 4-1BB / TNFRSF9 / DARPin / designed ankyrin repeat protein / immune-oncology / Molecular Partners AG / Proteros Biostructures GmbH

Function / homology

Function and homology information

TNFs bind their physiological receptors / regulation of immature T cell proliferation in thymus / signaling receptor activity / regulation of cell population proliferation / external side of plasma membrane / negative regulation of cell population proliferation / apoptotic process / plasma membrane
Similarity search - Function

Biological species

synthetic construct (others)

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.81 Å

Authors

Malvezzi, F. / Domke, C. / Hospodarsch, T. / Lammens, A. / Blaesse, M. / Krapp, S. / Reichen, C.

Funding support

1items

Citation

Journal: To Be Published
Title: HUMAN TUMOR NECROSIS FACTOR RECEPTOR SUPERFAMILY MEMBER 9 IN COMPLEX WITH LIGAND DARPIN HB01
Authors: Saltarella, I. / Link, A. / Lamanuzzi, A. / Reichen, C. / Robinson, J. / Altamura, C. / Solimando, A.G. / Ria, R. / Vacca, A. / Frassanito, M.A. / Desaphy, J.F.

History

Deposition	May 6, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 21, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9f7z.cif.gz	400.2 KB	Display	PDBx/mmCIF format
PDB format	pdb9f7z.ent.gz	324.9 KB	Display	PDB format
PDBx/mmJSON format	9f7z.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/f7/9f7z ftp://data.pdbj.org/pub/pdb/validation_reports/f7/9f7z	HTTPS FTP

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Related structure data

Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#68 - Aug 2005 Neurotrophins similarity (5) #126 - Jun 2010 Epidermal Growth Factor similarity (1) #182 - Feb 2015 Insulin receptor similarity (1) #184 - Apr 2015 Glucagon similarity (1)

Deposited unit

A: anti-4-1BB DARPin

B: Tumor necrosis factor receptor superfamily member 9

C: anti-4-1BB DARPin

D: Tumor necrosis factor receptor superfamily member 9

E: anti-4-1BB DARPin

F: Tumor necrosis factor receptor superfamily member 9

G: anti-4-1BB DARPin

H: Tumor necrosis factor receptor superfamily member 9

I: anti-4-1BB DARPin

J: Tumor necrosis factor receptor superfamily member 9

K: anti-4-1BB DARPin

L: Tumor necrosis factor receptor superfamily member 9

M: anti-4-1BB DARPin

N: Tumor necrosis factor receptor superfamily member 9

O: anti-4-1BB DARPin

P: Tumor necrosis factor receptor superfamily member 9

hetero molecules

229 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: anti-4-1BB DARPin

B: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: anti-4-1BB DARPin

D: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: anti-4-1BB DARPin

F: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: anti-4-1BB DARPin

H: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: anti-4-1BB DARPin

J: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

K: anti-4-1BB DARPin

L: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

M: anti-4-1BB DARPin

N: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.3 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

O: anti-4-1BB DARPin

P: Tumor necrosis factor receptor superfamily member 9

hetero molecules

defined by author
28.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	170.330, 102.469, 167.366
Angle α, β, γ (deg.)	90.000, 91.540, 90.000
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-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	ASP	ASP	ALA	ALA	A	A	13 - 135	3 - 125
2	1	ASP	ASP	ALA	ALA	C	C	13 - 135	3 - 125
1	2	ASP	ASP	ALA	ALA	A	A	13 - 136	3 - 126
2	2	ASP	ASP	ALA	ALA	E	E	13 - 136	3 - 126
1	3	ASP	ASP	ALA	ALA	A	A	13 - 135	3 - 125
2	3	ASP	ASP	ALA	ALA	G	G	13 - 135	3 - 125
1	4	ASP	ASP	ALA	ALA	A	A	13 - 136	3 - 126
2	4	ASP	ASP	ALA	ALA	I	I	13 - 136	3 - 126
1	5	ASP	ASP	ALA	ALA	A	A	13 - 136	3 - 126
2	5	ASP	ASP	ALA	ALA	K	K	13 - 136	3 - 126
1	6	ASP	ASP	ALA	ALA	A	A	13 - 135	3 - 125
2	6	ASP	ASP	ALA	ALA	M	M	13 - 135	3 - 125
1	7	ASP	ASP	ALA	ALA	A	A	13 - 136	3 - 126
2	7	ASP	ASP	ALA	ALA	O	O	13 - 136	3 - 126
1	8	ASP	ASP	GLY	GLY	B	B	26 - 159	2 - 135
2	8	ASP	ASP	GLY	GLY	D	D	26 - 159	2 - 135
1	9	PRO	PRO	GLY	GLY	B	B	27 - 159	3 - 135
2	9	PRO	PRO	GLY	GLY	F	F	27 - 159	3 - 135
1	10	ASP	ASP	GLY	GLY	B	B	26 - 159	2 - 135
2	10	ASP	ASP	GLY	GLY	H	H	26 - 159	2 - 135
1	11	ASP	ASP	PRO	PRO	B	B	26 - 160	2 - 136
2	11	ASP	ASP	PRO	PRO	J	J	26 - 160	2 - 136
1	12	ASP	ASP	GLY	GLY	B	B	26 - 159	2 - 135
2	12	ASP	ASP	GLY	GLY	L	L	26 - 159	2 - 135
1	13	ASP	ASP	GLY	GLY	B	B	26 - 159	2 - 135
2	13	ASP	ASP	GLY	GLY	N	N	26 - 159	2 - 135
1	14	ASP	ASP	PRO	PRO	B	B	26 - 160	2 - 136
2	14	ASP	ASP	PRO	PRO	P	P	26 - 160	2 - 136
1	15	ASP	ASP	ALA	ALA	C	C	13 - 135	3 - 125
2	15	ASP	ASP	ALA	ALA	E	E	13 - 135	3 - 125
1	16	SER	SER	ALA	ALA	C	C	12 - 135	2 - 125
2	16	SER	SER	ALA	ALA	G	G	12 - 135	2 - 125
1	17	ASP	ASP	ALA	ALA	C	C	13 - 135	3 - 125
2	17	ASP	ASP	ALA	ALA	I	I	13 - 135	3 - 125
1	18	ASP	ASP	ALA	ALA	C	C	13 - 135	3 - 125
2	18	ASP	ASP	ALA	ALA	K	K	13 - 135	3 - 125
1	19	SER	SER	ALA	ALA	C	C	12 - 136	2 - 126
2	19	SER	SER	ALA	ALA	M	M	12 - 136	2 - 126
1	20	ASP	ASP	ALA	ALA	C	C	13 - 135	3 - 125
2	20	ASP	ASP	ALA	ALA	O	O	13 - 135	3 - 125
1	21	PRO	PRO	PRO	PRO	D	D	27 - 160	3 - 136
2	21	PRO	PRO	PRO	PRO	F	F	27 - 160	3 - 136
1	22	ASP	ASP	GLY	GLY	D	D	26 - 159	2 - 135
2	22	ASP	ASP	GLY	GLY	H	H	26 - 159	2 - 135
1	23	ASP	ASP	PRO	PRO	D	D	26 - 160	2 - 136
2	23	ASP	ASP	PRO	PRO	J	J	26 - 160	2 - 136
1	24	ASP	ASP	GLY	GLY	D	D	26 - 159	2 - 135
2	24	ASP	ASP	GLY	GLY	L	L	26 - 159	2 - 135
1	25	ASP	ASP	GLY	GLY	D	D	26 - 159	2 - 135
2	25	ASP	ASP	GLY	GLY	N	N	26 - 159	2 - 135
1	26	ASP	ASP	GLY	GLY	D	D	26 - 159	2 - 135
2	26	ASP	ASP	GLY	GLY	P	P	26 - 159	2 - 135
1	27	ASP	ASP	ALA	ALA	E	E	13 - 135	3 - 125
2	27	ASP	ASP	ALA	ALA	G	G	13 - 135	3 - 125
1	28	ASP	ASP	ALA	ALA	E	E	13 - 136	3 - 126
2	28	ASP	ASP	ALA	ALA	I	I	13 - 136	3 - 126
1	29	ASP	ASP	ALA	ALA	E	E	13 - 136	3 - 126
2	29	ASP	ASP	ALA	ALA	K	K	13 - 136	3 - 126
1	30	ASP	ASP	ALA	ALA	E	E	13 - 135	3 - 125
2	30	ASP	ASP	ALA	ALA	M	M	13 - 135	3 - 125
1	31	ASP	ASP	ALA	ALA	E	E	13 - 136	3 - 126
2	31	ASP	ASP	ALA	ALA	O	O	13 - 136	3 - 126
1	32	PRO	PRO	GLY	GLY	F	F	27 - 159	3 - 135
2	32	PRO	PRO	GLY	GLY	H	H	27 - 159	3 - 135
1	33	PRO	PRO	GLY	GLY	F	F	27 - 159	3 - 135
2	33	PRO	PRO	GLY	GLY	J	J	27 - 159	3 - 135
1	34	PRO	PRO	GLY	GLY	F	F	27 - 159	3 - 135
2	34	PRO	PRO	GLY	GLY	L	L	27 - 159	3 - 135
1	35	PRO	PRO	GLY	GLY	F	F	27 - 159	3 - 135
2	35	PRO	PRO	GLY	GLY	N	N	27 - 159	3 - 135
1	36	PRO	PRO	GLY	GLY	F	F	27 - 159	3 - 135
2	36	PRO	PRO	GLY	GLY	P	P	27 - 159	3 - 135
1	37	ASP	ASP	ALA	ALA	G	G	13 - 135	3 - 125
2	37	ASP	ASP	ALA	ALA	I	I	13 - 135	3 - 125
1	38	ASP	ASP	ALA	ALA	G	G	13 - 135	3 - 125
2	38	ASP	ASP	ALA	ALA	K	K	13 - 135	3 - 125
1	39	SER	SER	ALA	ALA	G	G	12 - 135	2 - 125
2	39	SER	SER	ALA	ALA	M	M	12 - 135	2 - 125
1	40	ASP	ASP	ALA	ALA	G	G	13 - 135	3 - 125
2	40	ASP	ASP	ALA	ALA	O	O	13 - 135	3 - 125
1	41	GLN	GLN	PRO	PRO	H	H	25 - 160	1 - 136
2	41	GLN	GLN	PRO	PRO	J	J	25 - 160	1 - 136
1	42	GLN	GLN	PRO	PRO	H	H	25 - 160	1 - 136
2	42	GLN	GLN	PRO	PRO	L	L	25 - 160	1 - 136
1	43	GLN	GLN	PRO	PRO	H	H	25 - 160	1 - 136
2	43	GLN	GLN	PRO	PRO	N	N	25 - 160	1 - 136
1	44	ASP	ASP	GLY	GLY	H	H	26 - 159	2 - 135
2	44	ASP	ASP	GLY	GLY	P	P	26 - 159	2 - 135
1	45	ASP	ASP	ALA	ALA	I	I	13 - 136	3 - 126
2	45	ASP	ASP	ALA	ALA	K	K	13 - 136	3 - 126
1	46	ASP	ASP	ALA	ALA	I	I	13 - 135	3 - 125
2	46	ASP	ASP	ALA	ALA	M	M	13 - 135	3 - 125
1	47	ASP	ASP	ALA	ALA	I	I	13 - 136	3 - 126
2	47	ASP	ASP	ALA	ALA	O	O	13 - 136	3 - 126
1	48	GLN	GLN	PRO	PRO	J	J	25 - 160	1 - 136
2	48	GLN	GLN	PRO	PRO	L	L	25 - 160	1 - 136
1	49	GLN	GLN	PRO	PRO	J	J	25 - 160	1 - 136
2	49	GLN	GLN	PRO	PRO	N	N	25 - 160	1 - 136
1	50	ASP	ASP	PRO	PRO	J	J	26 - 160	2 - 136
2	50	ASP	ASP	PRO	PRO	P	P	26 - 160	2 - 136
1	51	ASP	ASP	ALA	ALA	K	K	13 - 135	3 - 125
2	51	ASP	ASP	ALA	ALA	M	M	13 - 135	3 - 125
1	52	ASP	ASP	ALA	ALA	K	K	13 - 136	3 - 126
2	52	ASP	ASP	ALA	ALA	O	O	13 - 136	3 - 126
1	53	GLN	GLN	PRO	PRO	L	L	25 - 160	1 - 136
2	53	GLN	GLN	PRO	PRO	N	N	25 - 160	1 - 136
1	54	ASP	ASP	GLY	GLY	L	L	26 - 159	2 - 135
2	54	ASP	ASP	GLY	GLY	P	P	26 - 159	2 - 135
1	55	ASP	ASP	ALA	ALA	M	M	13 - 135	3 - 125
2	55	ASP	ASP	ALA	ALA	O	O	13 - 135	3 - 125
1	56	ASP	ASP	GLY	GLY	N	N	26 - 159	2 - 135
2	56	ASP	ASP	GLY	GLY	P	P	26 - 159	2 - 135

NCS ensembles :

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Protein , 2 types, 16 molecules ACEGIKMOBDFHJLNP

#1: Protein	anti-4-1BB DARPin Mass: 13198.876 Da / Num. of mol.: 8 / Fragment: SOLUBLE FORM Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli BL21(DE3) (bacteria)
#2: Protein	Tumor necrosis factor receptor superfamily member 9 / 4-1BB ligand receptor / CDw137 / T-cell antigen 4-1BB homolog / T-cell antigen ILA Mass: 14875.797 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TNFRSF9, CD137, ILA / Cell line (production host): Hi5 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q07011

#1: Protein

anti-4-1BB DARPin

Mass: 13198.876 Da / Num. of mol.: 8 / Fragment: SOLUBLE FORM
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host:

Escherichia coli BL21(DE3) (bacteria)

#2: Protein

Tumor necrosis factor receptor superfamily member 9 / 4-1BB ligand receptor / CDw137 / T-cell antigen 4-1BB homolog / T-cell antigen ILA

Mass: 14875.797 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: TNFRSF9, CD137, ILA / Cell line (production host): Hi5 / Production host:

Trichoplusia ni (cabbage looper) / References: UniProt: Q07011

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Sugars , 4 types, 8 molecules

#3: Polysaccharide

beta-L-fucopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpb1-3DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1b_1-5]/1-2/a3-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(3+1)][b-L-Fucp]{}}}	LINUCS	PDB-CARE

#4: Polysaccharide

beta-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)][beta-L-fucopyranose-(1-6) ...

Type: oligosaccharide / Mass: 716.682 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpb1-3[DGlcpNAcb1-4][LFucpb1-6]DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1b_1-5]/1-2-1-2/a3-b1_a4-c1_a6-d1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(3+1)][b-L-Fucp]{}[(4+1)][b-D-GlcpNAc]{}[(6+1)][b-L-Fucp]{}}}	LINUCS	PDB-CARE

#5: Polysaccharide

beta-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
LFucpb1-6DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1b_1-5]/1-2/a6-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][b-L-Fucp]{}}}	LINUCS	PDB-CARE

#6: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 1 types, 52 molecules

#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 52 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N
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: 3.13 Å³/Da / Density % sol: 60.75 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 0.10 M Citric acid pH=5.00 1.60 M (NH4)2SO4

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.999953 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 20, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.999953 Å / Relative weight: 1
Reflection	Resolution: 2.81→167.31 Å / Num. obs: 47018 / % possible obs: 92.4 % / Redundancy: 4.3 % / R_merge(I) obs: 0.157 / R_sym value: 0.157 / Net I/σ(I): 7.1
Reflection shell	Resolution: 2.815→3.173 Å / Redundancy: 4.5 % / R_merge(I) obs: 1.042 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 2352 / R_sym value: 1.042 / % possible all: 60.1

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
PDB_EXTRACT	3.28	data extraction
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.81→167.31 Å / Cor.coef. F_o:F_c: 0.891 / Cor.coef. F_o:F_c free: 0.838 / SU B: 23.326 / SU ML: 0.426 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.547 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2912	2328	5 %	RANDOM
R_work	0.2412	-	-	-
obs	0.2436	44690	67.15 %	-

Solvent computation

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

Displacement parameters

B_iso max: 176.96 Å² / B_iso mean: 55.416 Å² / B_iso min: 9.26 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.22 Å²	0 Å²	-0.16 Å²
2-	-	-0.23 Å²	-0 Å²
3-	-	-	0.02 Å²

Refinement step

Cycle: final / Resolution: 2.81→167.31 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15363	0	283	52	15698
B_iso mean	-	-	120.47	33.5	-
Num. residues	-	-	-	-	2079

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	15016
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.017	13340
X-RAY DIFFRACTION	r_angle_refined_deg	1.55	1.666	20516
X-RAY DIFFRACTION	r_angle_other_deg	1.224	1.608	30591
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	9.028	5.285	2102
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.615	24.67	636
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.379	15.226	2100
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.699	15	55
X-RAY DIFFRACTION	r_chiral_restr	0.057	0.2	2139
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	17713
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	3086
X-RAY DIFFRACTION	r_mcbond_it	3.374	6.357	8299
X-RAY DIFFRACTION	r_mcbond_other	3.373	6.357	8298
X-RAY DIFFRACTION	r_mcangle_it	5.643	9.52	10344

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	1450	0.03
1	2	C	1450	0.03
2	1	A	1458	0.02
2	2	E	1458	0.02
3	1	A	1437	0.02
3	2	G	1437	0.02
4	1	A	1394	0.03
4	2	I	1394	0.03
5	1	A	1416	0.02
5	2	K	1416	0.02
6	1	A	1444	0.01
6	2	M	1444	0.01
7	1	A	1439	0.02
7	2	O	1439	0.02
8	1	B	1374	0.04
8	2	D	1374	0.04
9	1	B	1350	0.04
9	2	F	1350	0.04
10	1	B	1296	0.05
10	2	H	1296	0.05
11	1	B	1287	0.03
11	2	J	1287	0.03
12	1	B	1345	0.03
12	2	L	1345	0.03
13	1	B	1386	0.04
13	2	N	1386	0.04
14	1	B	1381	0.04
14	2	P	1381	0.04
15	1	C	1458	0.03
15	2	E	1458	0.03
16	1	C	1460	0.02
16	2	G	1460	0.02
17	1	C	1403	0.03
17	2	I	1403	0.03
18	1	C	1400	0.03
18	2	K	1400	0.03
19	1	C	1478	0.02
19	2	M	1478	0.02
20	1	C	1442	0.02
20	2	O	1442	0.02
21	1	D	1357	0.03
21	2	F	1357	0.03
22	1	D	1307	0.03
22	2	H	1307	0.03
23	1	D	1292	0.03
23	2	J	1292	0.03
24	1	D	1364	0.02
24	2	L	1364	0.02
25	1	D	1397	0.03
25	2	N	1397	0.03
26	1	D	1390	0.03
26	2	P	1390	0.03
27	1	E	1469	0.02
27	2	G	1469	0.02
28	1	E	1425	0.03
28	2	I	1425	0.03
29	1	E	1442	0.02
29	2	K	1442	0.02
30	1	E	1480	0.02
30	2	M	1480	0.02
31	1	E	1443	0.02
31	2	O	1443	0.02
32	1	F	1294	0.03
32	2	H	1294	0.03
33	1	F	1294	0.03
33	2	J	1294	0.03
34	1	F	1340	0.02
34	2	L	1340	0.02
35	1	F	1364	0.03
35	2	N	1364	0.03
36	1	F	1350	0.04
36	2	P	1350	0.04
37	1	G	1398	0.03
37	2	I	1398	0.03
38	1	G	1414	0.01
38	2	K	1414	0.01
39	1	G	1456	0.02
39	2	M	1456	0.02
40	1	G	1421	0.01
40	2	O	1421	0.01
41	1	H	1273	0.04
41	2	J	1273	0.04
42	1	H	1309	0.02
42	2	L	1309	0.02
43	1	H	1340	0.02
43	2	N	1340	0.02
44	1	H	1306	0.04
44	2	P	1306	0.04
45	1	I	1402	0.03
45	2	K	1402	0.03
46	1	I	1397	0.03
46	2	M	1397	0.03
47	1	I	1386	0.03
47	2	O	1386	0.03
48	1	J	1313	0.04
48	2	L	1313	0.04
49	1	J	1325	0.03
49	2	N	1325	0.03
50	1	J	1313	0.04
50	2	P	1313	0.04
51	1	K	1417	0.02
51	2	M	1417	0.02
52	1	K	1409	0.02
52	2	O	1409	0.02
53	1	L	1400	0.02
53	2	N	1400	0.02
54	1	L	1341	0.03
54	2	P	1341	0.03
55	1	M	1437	0.01
55	2	O	1437	0.01
56	1	N	1376	0.03
56	2	P	1376	0.03

LS refinement shell

Resolution: 2.815→2.888 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_work	0.51	59	-
obs	-	-	1.14 %

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