PDB-8pyi: Human IGF1R with inhibitor 6

ID or keywords:

Entry

Database: PDB / ID: 8pyi

Title

Human IGF1R with inhibitor 6

Components

Insulin-like growth factor 1 receptor beta chain

Keywords

TRANSFERASE / Tyrosine / Kinase

Function / homology

Function and homology information

cardiac atrium development / negative regulation of cholangiocyte apoptotic process / positive regulation of steroid hormone biosynthetic process / protein kinase complex / insulin-like growth factor binding / Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R) / protein transporter activity / IRS-related events triggered by IGF1R / negative regulation of muscle cell apoptotic process / cellular response to progesterone stimulus ...cardiac atrium development / negative regulation of cholangiocyte apoptotic process / positive regulation of steroid hormone biosynthetic process / protein kinase complex / insulin-like growth factor binding / Signaling by Type 1 Insulin-like Growth Factor 1 Receptor (IGF1R) / protein transporter activity / IRS-related events triggered by IGF1R / negative regulation of muscle cell apoptotic process / cellular response to progesterone stimulus / positive regulation of DNA metabolic process / cellular response to zinc ion starvation / cellular response to aldosterone / cellular response to testosterone stimulus / insulin receptor complex / transcytosis / insulin-like growth factor I binding / negative regulation of hepatocyte apoptotic process / positive regulation of protein-containing complex disassembly / alphav-beta3 integrin-IGF-1-IGF1R complex / response to alkaloid / regulation of JNK cascade / dendritic spine maintenance / insulin binding / cellular response to insulin-like growth factor stimulus / response to L-glutamate / establishment of cell polarity / positive regulation of axon regeneration / positive regulation of osteoblast proliferation / positive regulation of cytokinesis / amyloid-beta clearance / Respiratory syncytial virus (RSV) attachment and entry / insulin receptor substrate binding / cellular response to angiotensin / response to vitamin E / G-protein alpha-subunit binding / negative regulation of MAPK cascade / SHC-related events triggered by IGF1R / phosphatidylinositol 3-kinase binding / peptidyl-tyrosine autophosphorylation / estrous cycle / cellular response to transforming growth factor beta stimulus / T-tubule / cerebellum development / cellular response to dexamethasone stimulus / axonogenesis / insulin-like growth factor receptor signaling pathway / hippocampus development / phosphatidylinositol 3-kinase/protein kinase B signal transduction / response to nicotine / positive regulation of smooth muscle cell proliferation / insulin receptor binding / cellular response to estradiol stimulus / placental growth factor receptor activity / cellular response to glucose stimulus / insulin receptor activity / vascular endothelial growth factor receptor activity / hepatocyte growth factor receptor activity / macrophage colony-stimulating factor receptor activity / platelet-derived growth factor alpha-receptor activity / platelet-derived growth factor beta-receptor activity / stem cell factor receptor activity / boss receptor activity / protein tyrosine kinase collagen receptor activity / brain-derived neurotrophic factor receptor activity / transmembrane-ephrin receptor activity / GPI-linked ephrin receptor activity / epidermal growth factor receptor activity / fibroblast growth factor receptor activity / insulin-like growth factor receptor activity / receptor protein-tyrosine kinase / caveola / cellular response to mechanical stimulus / cellular response to amyloid-beta / cellular senescence / insulin receptor signaling pathway / positive regulation of cold-induced thermogenesis / protein autophosphorylation / protein tyrosine kinase activity / response to ethanol / Extra-nuclear estrogen signaling / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / receptor complex / positive regulation of MAPK cascade / immune response / cilium / positive regulation of cell migration / axon / neuronal cell body / intracellular membrane-bounded organelle / positive regulation of cell population proliferation / protein-containing complex binding / negative regulation of apoptotic process / nucleolus / signal transduction / ATP binding / identical protein binding / membrane / plasma membrane
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.06 Å

Authors

Dreyer, M.K. / Wang, J. / Elkins, J.M.

Funding support

Switzerland, 1items

Citation

Journal: To Be Published
Title: Human IGF1R with inhibitor 6
Authors: Dreyer, M.K. / Wang, J. / Elkins, J.M.

History

Deposition	Jul 25, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 20, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8pyi.cif.gz	486.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8pyi.ent.gz		Display	PDB format
PDBx/mmJSON format	8pyi.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/py/8pyi ftp://data.pdbj.org/pub/pdb/validation_reports/py/8pyi	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	#182 - Feb 2015 Insulin receptor similarity (11) #126 - Jun 2010 Epidermal Growth Factor similarity (8) #52 - Apr 2004 Growth Hormone similarity (3) #68 - Aug 2005 Neurotrophins similarity (2) #148 - Apr 2012 Ras Protein similarity (1) #184 - Apr 2015 Glucagon similarity (3) #195 - Mar 2016 RAF Protein Kinases similarity (1)

Deposited unit

AAA: Insulin-like growth factor 1 receptor beta chain

BBB: Insulin-like growth factor 1 receptor beta chain

CCC: Insulin-like growth factor 1 receptor beta chain

DDD: Insulin-like growth factor 1 receptor beta chain

EEE: Insulin-like growth factor 1 receptor beta chain

FFF: Insulin-like growth factor 1 receptor beta chain

GGG: Insulin-like growth factor 1 receptor beta chain

HHH: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

1

AAA: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

2

BBB: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

3

CCC: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

4

DDD: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

5

EEE: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

6

FFF: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

7

GGG: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

8

HHH: Insulin-like growth factor 1 receptor beta chain

hetero molecules

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

Unit cell

Length a, b, c (Å)	128.586, 103.948, 191.816
Angle α, β, γ (deg.)	90.000, 100.170, 90.000
Int Tables number	5
Space group name H-M	C121

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	VAL	VAL	GLU	GLU	AAA	A	986 - 1284	14 - 312
2	2	1	VAL	VAL	GLU	GLU	BBB	B	986 - 1284	14 - 312
3	3	2	TYR	TYR	GLU	GLU	AAA	A	987 - 1284	15 - 312
4	4	2	TYR	TYR	GLU	GLU	CCC	C	987 - 1284	15 - 312
5	5	3	TYR	TYR	GLU	GLU	AAA	A	987 - 1284	15 - 312
6	6	3	TYR	TYR	GLU	GLU	DDD	D	987 - 1284	15 - 312
7	7	4	TYR	TYR	GLU	GLU	AAA	A	987 - 1284	15 - 312
8	8	4	TYR	TYR	GLU	GLU	EEE	E	987 - 1284	15 - 312
9	9	5	TYR	TYR	ASN	ASN	AAA	A	987 - 1285	15 - 313
10	10	5	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
11	11	6	TYR	TYR	ASN	ASN	AAA	A	987 - 1285	15 - 313
12	12	6	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
13	13	7	TYR	TYR	GLU	GLU	AAA	A	987 - 1284	15 - 312
14	14	7	TYR	TYR	GLU	GLU	HHH	H	987 - 1284	15 - 312
15	15	8	TYR	TYR	GLU	GLU	BBB	B	987 - 1284	15 - 312
16	16	8	TYR	TYR	GLU	GLU	CCC	C	987 - 1284	15 - 312
17	17	9	TYR	TYR	ASN	ASN	BBB	B	987 - 1285	15 - 313
18	18	9	TYR	TYR	ASN	ASN	DDD	D	987 - 1285	15 - 313
19	19	10	TYR	TYR	ASN	ASN	BBB	B	987 - 1285	15 - 313
20	20	10	TYR	TYR	ASN	ASN	EEE	E	987 - 1285	15 - 313
21	21	11	TYR	TYR	ASN	ASN	BBB	B	987 - 1285	15 - 313
22	22	11	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
23	23	12	TYR	TYR	ASN	ASN	BBB	B	987 - 1285	15 - 313
24	24	12	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
25	25	13	TYR	TYR	ASN	ASN	BBB	B	987 - 1285	15 - 313
26	26	13	TYR	TYR	ASN	ASN	HHH	H	987 - 1285	15 - 313
27	27	14	TYR	TYR	ASN	ASN	CCC	C	987 - 1285	15 - 313
28	28	14	TYR	TYR	ASN	ASN	DDD	D	987 - 1285	15 - 313
29	29	15	TYR	TYR	ASN	ASN	CCC	C	987 - 1285	15 - 313
30	30	15	TYR	TYR	ASN	ASN	EEE	E	987 - 1285	15 - 313
31	31	16	TYR	TYR	ASN	ASN	CCC	C	987 - 1285	15 - 313
32	32	16	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
33	33	17	TYR	TYR	ASN	ASN	CCC	C	987 - 1285	15 - 313
34	34	17	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
35	35	18	TYR	TYR	ASN	ASN	CCC	C	987 - 1285	15 - 313
36	36	18	TYR	TYR	ASN	ASN	HHH	H	987 - 1285	15 - 313
37	37	19	TYR	TYR	ASN	ASN	DDD	D	987 - 1285	15 - 313
38	38	19	TYR	TYR	ASN	ASN	EEE	E	987 - 1285	15 - 313
39	39	20	TYR	TYR	ASN	ASN	DDD	D	987 - 1285	15 - 313
40	40	20	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
41	41	21	TYR	TYR	ASN	ASN	DDD	D	987 - 1285	15 - 313
42	42	21	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
43	43	22	TYR	TYR	ASN	ASN	DDD	D	987 - 1285	15 - 313
44	44	22	TYR	TYR	ASN	ASN	HHH	H	987 - 1285	15 - 313
45	45	23	TYR	TYR	ASN	ASN	EEE	E	987 - 1285	15 - 313
46	46	23	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
47	47	24	TYR	TYR	ASN	ASN	EEE	E	987 - 1285	15 - 313
48	48	24	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
49	49	25	TYR	TYR	ASN	ASN	EEE	E	987 - 1285	15 - 313
50	50	25	TYR	TYR	ASN	ASN	HHH	H	987 - 1285	15 - 313
51	51	26	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
52	52	26	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
53	53	27	TYR	TYR	ASN	ASN	FFF	F	987 - 1285	15 - 313
54	54	27	TYR	TYR	ASN	ASN	HHH	H	987 - 1285	15 - 313
55	55	28	TYR	TYR	ASN	ASN	GGG	G	987 - 1285	15 - 313
56	56	28	TYR	TYR	ASN	ASN	HHH	H	987 - 1285	15 - 313

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	Insulin-like growth factor 1 receptor beta chain Mass: 36715.988 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: IGF1R / Plasmid: pFB-CT10HF-LIC / Cell line (production host): Sf9 / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P08069
#2: Chemical	ChemComp-IER / 3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol / A156 Mass: 483.537 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₈H₂₆FN₅O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 174 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.15 Å³/Da / Density % sol: 42.73 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / Details: 0.1 M Bis-Tris, 0.3 M MgCl2, 20% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.99997 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Aug 21, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.99997 Å / Relative weight: 1
Reflection	Resolution: 3.057→71.103 Å / Num. obs: 47077 / % possible obs: 99.6 % / Redundancy: 3.4 % / R_merge(I) obs: 0.13 / Net I/σ(I): 9.3
Reflection shell	Resolution: 3.057→3.067 Å / R_merge(I) obs: 0.54 / Num. unique obs: 482

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.06→63.474 Å / Cor.coef. F_o:F_c: 0.934 / Cor.coef. F_o:F_c free: 0.897 / SU B: 22.85 / SU ML: 0.385 / Cross valid method: FREE R-VALUE / ESU R Free: 0.477
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2352	2372	5.055 %
R_work	0.1911	44556	-
all	0.193	-	-
obs	-	46928	99.616 %

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: 55.063 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	6.378 Å²	-0 Å²	-1.03 Å²
2-	-	-2.031 Å²	0 Å²
3-	-	-	-3.737 Å²

Refinement step

Cycle: LAST / Resolution: 3.06→63.474 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18398	0	288	174	18860

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	19117
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	17912
X-RAY DIFFRACTION	r_angle_refined_deg	1.445	1.672	25836
X-RAY DIFFRACTION	r_angle_other_deg	1.186	1.585	41063
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.004	5	2265
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.876	22.023	1038
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.882	15	3382
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.8	15	141
X-RAY DIFFRACTION	r_chiral_restr	0.058	0.2	2342
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	21239
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4363
X-RAY DIFFRACTION	r_nbd_refined	0.198	0.2	3979
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.18	0.2	17127
X-RAY DIFFRACTION	r_nbtor_refined	0.169	0.2	9117
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.078	0.2	9564
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.192	0.2	357
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.196	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.542	0.2	123
X-RAY DIFFRACTION	r_nbd_other	0.439	0.2	247
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.598	0.2	12
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.395	0.2	2
X-RAY DIFFRACTION	r_mcbond_it	4.976	5.541	9132
X-RAY DIFFRACTION	r_mcbond_other	4.972	5.541	9131
X-RAY DIFFRACTION	r_mcangle_it	8.033	8.302	11373
X-RAY DIFFRACTION	r_mcangle_other	8.034	8.303	11374
X-RAY DIFFRACTION	r_scbond_it	5.454	6.066	9984
X-RAY DIFFRACTION	r_scbond_other	5.454	6.066	9985
X-RAY DIFFRACTION	r_scangle_it	8.932	8.877	14447
X-RAY DIFFRACTION	r_scangle_other	8.932	8.877	14447
X-RAY DIFFRACTION	r_lrange_it	12.383	61.788	21567
X-RAY DIFFRACTION	r_lrange_other	12.382	61.796	21562
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.041	0.05	9338
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.037	0.05	9297
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.038	0.05	9336
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.036	0.05	9307
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.035	0.05	9356
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.04	0.05	9316
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.037	0.05	9303
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.024	0.05	9397
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.021	0.05	9473
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.025	0.05	9432
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.022	0.05	9431
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.023	0.05	9420
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.021	0.05	9443
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.023	0.05	9449
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.029	0.05	9416
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.026	0.05	9390
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.026	0.05	9416
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.023	0.05	9401
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.024	0.05	9434
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.026	0.05	9430
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.022	0.05	9431
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.021	0.05	9441
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.019	0.05	9406
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.025	0.05	9417
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.017	0.05	9404
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.027	0.05	9379
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.026	0.05	9436
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.023	0.05	9403

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.04067	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.04067	0.0501
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.0372	0.0501
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.0372	0.0501
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.03808	0.0501
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.03808	0.0501
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.03644	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.03644	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.035	0.0501
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.035	0.0501
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.0404	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.0404	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.03736	0.0501
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.03736	0.0501
8	15	BBB	X-RAY DIFFRACTION	Local ncs	0.02351	0.0501
8	16	CCC	X-RAY DIFFRACTION	Local ncs	0.02351	0.0501
9	17	BBB	X-RAY DIFFRACTION	Local ncs	0.02128	0.0501
9	18	DDD	X-RAY DIFFRACTION	Local ncs	0.02128	0.0501
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.02499	0.0501
10	20	EEE	X-RAY DIFFRACTION	Local ncs	0.02499	0.0501
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.02165	0.0501
11	22	FFF	X-RAY DIFFRACTION	Local ncs	0.02165	0.0501
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.0227	0.0501
12	24	GGG	X-RAY DIFFRACTION	Local ncs	0.0227	0.0501
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.02055	0.0501
13	26	HHH	X-RAY DIFFRACTION	Local ncs	0.02055	0.0501
14	27	CCC	X-RAY DIFFRACTION	Local ncs	0.02345	0.0501
14	28	DDD	X-RAY DIFFRACTION	Local ncs	0.02345	0.0501
15	29	CCC	X-RAY DIFFRACTION	Local ncs	0.02926	0.0501
15	30	EEE	X-RAY DIFFRACTION	Local ncs	0.02926	0.0501
16	31	CCC	X-RAY DIFFRACTION	Local ncs	0.02577	0.0501
16	32	FFF	X-RAY DIFFRACTION	Local ncs	0.02577	0.0501
17	33	CCC	X-RAY DIFFRACTION	Local ncs	0.02627	0.0501
17	34	GGG	X-RAY DIFFRACTION	Local ncs	0.02627	0.0501
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.02327	0.0501
18	36	HHH	X-RAY DIFFRACTION	Local ncs	0.02327	0.0501
19	37	DDD	X-RAY DIFFRACTION	Local ncs	0.02438	0.0501
19	38	EEE	X-RAY DIFFRACTION	Local ncs	0.02438	0.0501
20	39	DDD	X-RAY DIFFRACTION	Local ncs	0.02608	0.0501
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.02608	0.0501
21	41	DDD	X-RAY DIFFRACTION	Local ncs	0.02184	0.0501
21	42	GGG	X-RAY DIFFRACTION	Local ncs	0.02184	0.0501
22	43	DDD	X-RAY DIFFRACTION	Local ncs	0.02093	0.0501
22	44	HHH	X-RAY DIFFRACTION	Local ncs	0.02093	0.0501
23	45	EEE	X-RAY DIFFRACTION	Local ncs	0.01919	0.0501
23	46	FFF	X-RAY DIFFRACTION	Local ncs	0.01919	0.0501
24	47	EEE	X-RAY DIFFRACTION	Local ncs	0.02476	0.0501
24	48	GGG	X-RAY DIFFRACTION	Local ncs	0.02476	0.0501
25	49	EEE	X-RAY DIFFRACTION	Local ncs	0.01703	0.0501
25	50	HHH	X-RAY DIFFRACTION	Local ncs	0.01703	0.0501
26	51	FFF	X-RAY DIFFRACTION	Local ncs	0.02719	0.0501
26	52	GGG	X-RAY DIFFRACTION	Local ncs	0.02719	0.0501
27	53	FFF	X-RAY DIFFRACTION	Local ncs	0.02575	0.0501
27	54	HHH	X-RAY DIFFRACTION	Local ncs	0.02575	0.0501
28	55	GGG	X-RAY DIFFRACTION	Local ncs	0.02298	0.0501
28	56	HHH	X-RAY DIFFRACTION	Local ncs	0.02298	0.0501

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
3.06-3.139	0.321	171	0.286	3244	0.288	3421	0.791	0.801	99.8246	0.276
3.139-3.225	0.336	165	0.273	3204	0.276	3375	0.762	0.795	99.8222	0.259
3.225-3.318	0.273	169	0.246	3115	0.247	3291	0.845	0.86	99.7873	0.228
3.318-3.42	0.296	156	0.241	3004	0.244	3174	0.845	0.87	99.5589	0.221
3.42-3.532	0.243	166	0.201	2891	0.204	3067	0.908	0.912	99.674	0.183
3.532-3.656	0.248	156	0.2	2839	0.202	3003	0.903	0.918	99.7336	0.18
3.656-3.793	0.242	147	0.189	2727	0.191	2884	0.911	0.929	99.6533	0.17
3.793-3.947	0.251	139	0.192	2645	0.195	2797	0.917	0.931	99.5352	0.171
3.947-4.122	0.208	130	0.165	2550	0.167	2688	0.94	0.951	99.7024	0.148
4.122-4.322	0.21	127	0.149	2404	0.152	2536	0.94	0.959	99.8028	0.135
4.322-4.555	0.18	107	0.15	2326	0.151	2436	0.955	0.962	99.8768	0.135
4.555-4.83	0.198	123	0.148	2166	0.15	2296	0.945	0.961	99.6951	0.132
4.83-5.161	0.228	98	0.17	2077	0.173	2183	0.934	0.952	99.6335	0.151
5.161-5.572	0.249	106	0.193	1891	0.196	2007	0.92	0.939	99.5017	0.174
5.572-6.099	0.218	113	0.187	1746	0.189	1863	0.939	0.95	99.7853	0.168
6.099-6.811	0.212	83	0.196	1609	0.197	1696	0.942	0.937	99.7642	0.181
6.811-7.849	0.21	77	0.172	1406	0.174	1491	0.947	0.954	99.4634	0.16
7.849-9.577	0.167	60	0.153	1221	0.154	1288	0.978	0.976	99.4565	0.152
9.577-13.392	0.168	48	0.174	952	0.174	1011	0.972	0.972	98.912	0.18
13.392-63.474	0.385	31	0.287	540	0.292	597	0.871	0.896	95.6449	0.291

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