PDB-8wkl: Rauvolfia serpentina strictosidine synthase (RsSTR) in complex wi...

ID or keywords:

Entry

Database: PDB / ID: 8wkl

Title

Rauvolfia serpentina strictosidine synthase (RsSTR) in complex with a non-reactive tryptamine substitute crystallized in P1211 space group

Components

Strictosidine synthase

Keywords

LYASE / Beta-propeller fold / Bisubstrate enzyme / Pictet-Spengler reaction / Non-substrate anlaog

Function / homology

Function and homology information

strictosidine synthase / strictosidine synthase activity / alkaloid metabolic process / vacuole / biosynthetic process / endomembrane system / hydrolase activity
Similarity search - Function

Biological species

Rauvolfia serpentina (serpentwood)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.67 Å

Authors

Nitin, K. / Rajakumara, E.

Funding support

India, 1items

Citation

Journal: Int.J.Biol.Macromol. / Year: 2024
Title: Proxy-approach in understanding the bisubstrate activity of strictosidine synthases.
Authors: Nitin, K. / Rajakumara, E.

History

Deposition	Sep 28, 2023	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Feb 28, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	8wkl_validation.pdf.gz	2.5 MB	Display	wwPDB validaton report
Full document	8wkl_full_validation.pdf.gz	2.5 MB	Display
Data in XML	8wkl_validation.xml.gz	86.2 KB	Display
Data in CIF	8wkl_validation.cif.gz	117.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wk/8wkl ftp://data.pdbj.org/pub/pdb/validation_reports/wk/8wkl	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	#126 - Jun 2010 Epidermal Growth Factor similarity (1) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1) #225 - Sep 2018 Phytase similarity (1) #77 - May 2006 Glucose Oxidase similarity (1)

Deposited unit

A: Strictosidine synthase

B: Strictosidine synthase

C: Strictosidine synthase

D: Strictosidine synthase

E: Strictosidine synthase

F: Strictosidine synthase

G: Strictosidine synthase

H: Strictosidine synthase

hetero molecules

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

1

A: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: Strictosidine synthase

hetero molecules

defined by author
Evidence: gel filtration, Protein elutes at volume corresponding to molecular weight of polymer but the asymmetric unit of crystal contains eight copies of the protein
35.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	88.490, 82.640, 171.840
Angle α, β, γ (deg.)	90.000, 98.520, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Auth asym-ID: A / Label asym-ID: A

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth seq-ID	Label seq-ID
1	1	1	LYS	LYS	VAL	VAL	32 - 332	6 - 306
2	1	1	LYS	LYS	VAL	VAL	32 - 332	6 - 306
3	2	2	LYS	LYS	VAL	VAL	32 - 332	6 - 306
4	2	2	LYS	LYS	VAL	VAL	32 - 332	6 - 306
5	3	3	LYS	LYS	VAL	VAL	32 - 332	6 - 306
6	3	3	LYS	LYS	VAL	VAL	32 - 332	6 - 306
7	4	4	LYS	LYS	VAL	VAL	32 - 332	6 - 306
8	4	4	LYS	LYS	VAL	VAL	32 - 332	6 - 306
9	5	5	LEU	LEU	VAL	VAL	31 - 332	5 - 306
10	5	5	LEU	LEU	VAL	VAL	31 - 332	5 - 306
11	6	6	LEU	LEU	VAL	VAL	31 - 332	5 - 306
12	6	6	LEU	LEU	VAL	VAL	31 - 332	5 - 306
13	7	7	LEU	LEU	VAL	VAL	31 - 332	5 - 306
14	7	7	LEU	LEU	VAL	VAL	31 - 332	5 - 306
15	8	8	LYS	LYS	TYR	TYR	32 - 333	6 - 307
16	8	8	LYS	LYS	TYR	TYR	32 - 333	6 - 307
17	9	9	LYS	LYS	TYR	TYR	32 - 333	6 - 307
18	9	9	LYS	LYS	TYR	TYR	32 - 333	6 - 307
19	10	10	LYS	LYS	TYR	TYR	32 - 333	6 - 307
20	10	10	LYS	LYS	TYR	TYR	32 - 333	6 - 307
21	11	11	LYS	LYS	VAL	VAL	32 - 332	6 - 306
22	11	11	LYS	LYS	VAL	VAL	32 - 332	6 - 306
23	12	12	LYS	LYS	VAL	VAL	32 - 332	6 - 306
24	12	12	LYS	LYS	VAL	VAL	32 - 332	6 - 306
25	13	13	LYS	LYS	VAL	VAL	32 - 332	6 - 306
26	13	13	LYS	LYS	VAL	VAL	32 - 332	6 - 306
27	14	14	LYS	LYS	TYR	TYR	32 - 333	6 - 307
28	14	14	LYS	LYS	TYR	TYR	32 - 333	6 - 307
29	15	15	LYS	LYS	TYR	TYR	32 - 333	6 - 307
30	15	15	LYS	LYS	TYR	TYR	32 - 333	6 - 307
31	16	16	LYS	LYS	VAL	VAL	32 - 332	6 - 306
32	16	16	LYS	LYS	VAL	VAL	32 - 332	6 - 306
33	17	17	LYS	LYS	VAL	VAL	32 - 332	6 - 306
34	17	17	LYS	LYS	VAL	VAL	32 - 332	6 - 306
35	18	18	LYS	LYS	VAL	VAL	32 - 332	6 - 306
36	18	18	LYS	LYS	VAL	VAL	32 - 332	6 - 306
37	19	19	LYS	LYS	TYR	TYR	32 - 333	6 - 307
38	19	19	LYS	LYS	TYR	TYR	32 - 333	6 - 307
39	20	20	LYS	LYS	VAL	VAL	32 - 332	6 - 306
40	20	20	LYS	LYS	VAL	VAL	32 - 332	6 - 306
41	21	21	LYS	LYS	VAL	VAL	32 - 332	6 - 306
42	21	21	LYS	LYS	VAL	VAL	32 - 332	6 - 306
43	22	22	LYS	LYS	VAL	VAL	32 - 332	6 - 306
44	22	22	LYS	LYS	VAL	VAL	32 - 332	6 - 306
45	23	23	LYS	LYS	VAL	VAL	32 - 332	6 - 306
46	23	23	LYS	LYS	VAL	VAL	32 - 332	6 - 306
47	24	24	LYS	LYS	VAL	VAL	32 - 332	6 - 306
48	24	24	LYS	LYS	VAL	VAL	32 - 332	6 - 306
49	25	25	LYS	LYS	VAL	VAL	32 - 332	6 - 306
50	25	25	LYS	LYS	VAL	VAL	32 - 332	6 - 306
51	26	26	LEU	LEU	TYR	TYR	31 - 333	5 - 307
52	26	26	LEU	LEU	TYR	TYR	31 - 333	5 - 307
53	27	27	LEU	LEU	VAL	VAL	31 - 332	5 - 306
54	27	27	LEU	LEU	VAL	VAL	31 - 332	5 - 306
55	28	28	LEU	LEU	VAL	VAL	31 - 332	5 - 306
56	28	28	LEU	LEU	VAL	VAL	31 - 332	5 - 306

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	Strictosidine synthase Mass: 35381.465 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rauvolfia serpentina (serpentwood) / Gene: STR1 / Plasmid: SUMO-pRSF-Duet-1 / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta-gami 2 (DE3) / References: UniProt: P68175, strictosidine synthase
#2: Chemical	ChemComp-F66 / 2-(2-methyl-1H-indol-3-yl)ethanamine / 2-Methyltryptamine Mass: 174.242 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: C₁₁H₁₄N₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 290 / 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: 2.34 Å³/Da / Density % sol: 47.37 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 M Sodium chloride, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.54179 Å
Detector	Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Dec 7, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54179 Å / Relative weight: 1
Reflection	Resolution: 2.67→26.429 Å / Num. obs: 69947 / % possible obs: 99.9 % / Redundancy: 4.9 % / CC_1/2: 0.996 / R_merge(I) obs: 0.108 / R_pim(I) all: 0.054 / R_rim(I) all: 0.121 / Χ²: 0.93 / Net I/σ(I): 11.2
Reflection shell	Resolution: 2.67→2.73 Å / % possible obs: 100 % / Redundancy: 5 % / R_merge(I) obs: 0.661 / Num. measured all: 22196 / Num. unique obs: 4456 / CC_1/2: 0.794 / R_pim(I) all: 0.326 / R_rim(I) all: 0.739 / Χ²: 0.88 / Net I/σ(I) obs: 2.5

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0419	refinement
MOSFLM	7.4.0	data reduction
Aimless	0.7.13	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.67→26.429 Å / Cor.coef. F_o:F_c: 0.944 / Cor.coef. F_o:F_c free: 0.937 / WR_factor R_free: 0.202 / WR_factor R_work: 0.179 / SU B: 28.065 / SU ML: 0.265 / Average fsc free: 0.9605 / Average fsc work: 0.9704 / Cross valid method: THROUGHOUT / ESU R Free: 0.321
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2177	3459	4.946 %	RANDOM
R_work	0.1956	66474	-	-
all	0.197	-	-	-
obs	-	69933	99.871 %	-

Solvent computation

Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1.1 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 47.873 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.057 Å²	0 Å²	-1.431 Å²
2-	-	0.185 Å²	-0 Å²
3-	-	-	0.179 Å²

Refinement step

Cycle: LAST / Resolution: 2.67→26.429 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19065	0	146	290	19501

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.012	19791
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.016	17940
X-RAY DIFFRACTION	r_angle_refined_deg	0.991	1.812	26934
X-RAY DIFFRACTION	r_angle_other_deg	0.367	1.742	41446
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.453	5	2434
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	5.926	5	63
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.273	10	3053
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	13.13	10	931
X-RAY DIFFRACTION	r_chiral_restr	0.057	0.2	2893
X-RAY DIFFRACTION	r_chiral_restr_other	0.003	0.2	1
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	23191
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4545
X-RAY DIFFRACTION	r_nbd_refined	0.193	0.2	3221
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.19	0.2	16854
X-RAY DIFFRACTION	r_nbtor_refined	0.178	0.2	9583
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.08	0.2	10127
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.216	0.2	528
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.26	0.2	93
X-RAY DIFFRACTION	r_nbd_other	0.243	0.2	299
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.223	0.2	12
X-RAY DIFFRACTION	r_mcbond_it	0.94	1.801	9712
X-RAY DIFFRACTION	r_mcbond_other	0.94	1.801	9712
X-RAY DIFFRACTION	r_mcangle_it	1.629	3.24	12130
X-RAY DIFFRACTION	r_mcangle_other	1.629	3.24	12131
X-RAY DIFFRACTION	r_scbond_it	1.032	1.93	10079
X-RAY DIFFRACTION	r_scbond_other	1.032	1.931	10080
X-RAY DIFFRACTION	r_scangle_it	1.738	3.498	14796
X-RAY DIFFRACTION	r_scangle_other	1.738	3.498	14797
X-RAY DIFFRACTION	r_lrange_it	3.735	19.307	20955
X-RAY DIFFRACTION	r_lrange_other	3.734	19.307	20945
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.065	0.05	10004
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.056	0.05	10128
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.072	0.05	9970
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.063	0.05	10034
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.069	0.05	10031
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.049	0.05	10158
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.076	0.05	9908
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.067	0.05	10019
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.061	0.05	10123
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.059	0.05	10104
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.068	0.05	10008
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.063	0.05	10043
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.072	0.05	9926
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.07	0.05	10020
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.067	0.05	10037
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.073	0.05	9949
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.049	0.05	10127
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.067	0.05	9986
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.067	0.05	10072
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.061	0.05	10037
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.068	0.05	10022
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.066	0.05	10008
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.068	0.05	10005
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.059	0.05	10042
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.07	0.05	9887
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.07	0.05	10013
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.059	0.05	10014
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.068	0.05	10049

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	0.06545	0.05011
1	2	A	X-RAY DIFFRACTION	Local ncs	0.06545	0.05011
2	3	A	X-RAY DIFFRACTION	Local ncs	0.05645	0.05011
2	4	A	X-RAY DIFFRACTION	Local ncs	0.05645	0.05011
3	5	A	X-RAY DIFFRACTION	Local ncs	0.07196	0.05011
3	6	A	X-RAY DIFFRACTION	Local ncs	0.07196	0.05011
4	7	A	X-RAY DIFFRACTION	Local ncs	0.06264	0.05011
4	8	A	X-RAY DIFFRACTION	Local ncs	0.06264	0.05011
5	9	A	X-RAY DIFFRACTION	Local ncs	0.06882	0.05011
5	10	A	X-RAY DIFFRACTION	Local ncs	0.06882	0.05011
6	11	A	X-RAY DIFFRACTION	Local ncs	0.04942	0.05011
6	12	A	X-RAY DIFFRACTION	Local ncs	0.04942	0.05011
7	13	A	X-RAY DIFFRACTION	Local ncs	0.07561	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.07561	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.06653	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.06653	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.06142	0.05011
9	18	A	X-RAY DIFFRACTION	Local ncs	0.06142	0.05011
10	19	A	X-RAY DIFFRACTION	Local ncs	0.05925	0.05011
10	20	A	X-RAY DIFFRACTION	Local ncs	0.05925	0.05011
11	21	A	X-RAY DIFFRACTION	Local ncs	0.06776	0.05011
11	22	A	X-RAY DIFFRACTION	Local ncs	0.06776	0.05011
12	23	A	X-RAY DIFFRACTION	Local ncs	0.06295	0.05011
12	24	A	X-RAY DIFFRACTION	Local ncs	0.06295	0.05011
13	25	A	X-RAY DIFFRACTION	Local ncs	0.07228	0.0501
13	26	A	X-RAY DIFFRACTION	Local ncs	0.07228	0.0501
14	27	A	X-RAY DIFFRACTION	Local ncs	0.06983	0.0501
14	28	A	X-RAY DIFFRACTION	Local ncs	0.06983	0.0501
15	29	A	X-RAY DIFFRACTION	Local ncs	0.06708	0.05011
15	30	A	X-RAY DIFFRACTION	Local ncs	0.06708	0.05011
16	31	A	X-RAY DIFFRACTION	Local ncs	0.07262	0.05011
16	32	A	X-RAY DIFFRACTION	Local ncs	0.07262	0.05011
17	33	A	X-RAY DIFFRACTION	Local ncs	0.04915	0.05011
17	34	A	X-RAY DIFFRACTION	Local ncs	0.04915	0.05011
18	35	A	X-RAY DIFFRACTION	Local ncs	0.06661	0.05011
18	36	A	X-RAY DIFFRACTION	Local ncs	0.06661	0.05011
19	37	A	X-RAY DIFFRACTION	Local ncs	0.06702	0.05011
19	38	A	X-RAY DIFFRACTION	Local ncs	0.06702	0.05011
20	39	A	X-RAY DIFFRACTION	Local ncs	0.0605	0.05011
20	40	A	X-RAY DIFFRACTION	Local ncs	0.0605	0.05011
21	41	A	X-RAY DIFFRACTION	Local ncs	0.06829	0.05011
21	42	A	X-RAY DIFFRACTION	Local ncs	0.06829	0.05011
22	43	A	X-RAY DIFFRACTION	Local ncs	0.06637	0.0501
22	44	A	X-RAY DIFFRACTION	Local ncs	0.06637	0.0501
23	45	A	X-RAY DIFFRACTION	Local ncs	0.06824	0.05011
23	46	A	X-RAY DIFFRACTION	Local ncs	0.06824	0.05011
24	47	A	X-RAY DIFFRACTION	Local ncs	0.05881	0.05011
24	48	A	X-RAY DIFFRACTION	Local ncs	0.05881	0.05011
25	49	A	X-RAY DIFFRACTION	Local ncs	0.06951	0.05011
25	50	A	X-RAY DIFFRACTION	Local ncs	0.06951	0.05011
26	51	A	X-RAY DIFFRACTION	Local ncs	0.06957	0.05011
26	52	A	X-RAY DIFFRACTION	Local ncs	0.06957	0.05011
27	53	A	X-RAY DIFFRACTION	Local ncs	0.05887	0.05011
27	54	A	X-RAY DIFFRACTION	Local ncs	0.05887	0.05011
28	55	A	X-RAY DIFFRACTION	Local ncs	0.06797	0.05011
28	56	A	X-RAY DIFFRACTION	Local ncs	0.06797	0.05011

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
2.67-2.739	0.312	272	0.295	4796	0.296	5068	0.938	0.949	100	0.269
2.739-2.813	0.319	241	0.288	4743	0.289	4984	0.935	0.952	100	0.258
2.813-2.893	0.302	244	0.275	4567	0.277	4811	0.941	0.953	100	0.243
2.893-2.981	0.317	257	0.263	4476	0.266	4733	0.931	0.957	100	0.233
2.981-3.078	0.262	227	0.247	4302	0.247	4529	0.957	0.962	100	0.216
3.078-3.184	0.28	235	0.244	4230	0.246	4465	0.943	0.962	100	0.215
3.184-3.303	0.266	207	0.228	4047	0.23	4254	0.956	0.967	100	0.202
3.303-3.435	0.237	208	0.211	3873	0.213	4081	0.964	0.972	100	0.192
3.435-3.585	0.217	177	0.199	3750	0.2	3927	0.97	0.977	100	0.184
3.585-3.757	0.238	159	0.195	3649	0.197	3808	0.968	0.978	100	0.181
3.757-3.956	0.181	160	0.176	3412	0.177	3572	0.979	0.982	100	0.165
3.956-4.19	0.183	167	0.168	3255	0.169	3422	0.982	0.984	100	0.161
4.19-4.471	0.166	156	0.14	3057	0.142	3213	0.984	0.989	100	0.139
4.471-4.818	0.127	158	0.13	2848	0.13	3006	0.99	0.99	100	0.133
4.818-5.26	0.174	148	0.141	2645	0.143	2793	0.984	0.988	100	0.143
5.26-5.852	0.162	106	0.16	2420	0.16	2526	0.983	0.987	100	0.159
5.852-6.703	0.227	113	0.199	2139	0.201	2252	0.981	0.984	100	0.2
6.703-8.08	0.25	98	0.185	1834	0.188	1932	0.964	0.982	100	0.19
8.08-10.928	0.173	77	0.149	1475	0.15	1552	0.982	0.987	100	0.167
10.928-26.429	0.172	49	0.197	956	0.195	1008	0.986	0.976	99.7024	0.224

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.856	-1.8815	1.5513	2.5141	-0.5725	4.6672	-0.1474	-0.9693	-0.7126	0.0653	0.1367	0.4102	0.3704	-0.3321	0.0106	0.0795	0.0303	0.0529	0.4207	0.2028	0.1613	-7.488	-7.93	4.535
2	4.3593	-0.3511	1.1706	1.2352	-0.3917	4.5177	0.1312	-0.3521	-0.1928	-0.0377	-0.0249	0.0242	0.364	0.3345	-0.1063	0.0851	0.0825	0.0243	0.1595	0.0361	0.0355	6.63	-8.289	-10.037
3	5.7857	5.8877	-3.029	17.2705	0.4103	2.6971	0.3027	-0.3986	0.856	0.2489	0.2288	0.2702	-0.2685	0.3789	-0.5315	0.5204	0.0755	-0.0468	0.3101	-0.0883	0.7568	0.482	13.631	-11.802
4	4.2207	-2.3953	-3.1558	2.6254	0.845	6.2316	0.1153	-0.0798	-0.1437	-0.1216	0.1019	0.1312	-0.1404	-0.3124	-0.2172	0.0501	0.0308	-0.0088	0.0935	0.0263	0.0361	-9.735	-0.306	-13.449
5	5.0384	-2.0895	-2.397	3.032	1.097	5.7348	-0.1472	-0.6543	0.0713	0.3637	0.1001	-0.1216	0.0549	0.5903	0.0472	0.085	-0.0286	-0.0482	0.3516	-0.0235	0.0438	-31.012	10.49	9.646
6	3.4785	-0.6238	-0.0591	1.2624	-1.0265	5.1082	0.0296	-0.2719	0.167	0.2578	0.0412	0.4144	-0.166	-0.2518	-0.0708	0.0768	0.0106	0.0811	0.1661	-0.0843	0.2581	-49.027	16.824	2.529
7	50.9994	31.1446	10.5954	19.1858	6.7263	2.6138	-0.0018	-0.2852	0.235	0.4111	-0.185	0.3008	0.6743	-0.1316	0.1868	1.1554	0.0129	0.0693	0.6994	-0.041	0.9238	-47.503	-1.881	-9.653
8	6.0122	-4.0222	3.5473	3.8887	-2.2773	4.5518	0.0733	0.2113	-0.0606	-0.2572	0.0107	0.3693	0.0749	0.1577	-0.084	0.0389	-0.0336	-0.0557	0.1503	-0.0049	0.1087	-36.394	10.68	-9.598
9	4.4447	0.9481	1.547	1.1635	0.7778	4.5392	0.0539	0.3808	-0.4467	-0.2573	-0.002	-0.386	0.4653	0.4075	-0.0519	0.2268	0.0884	0.0137	0.2275	-0.0792	0.3238	-68.934	-11.678	-89.444
10	3.9699	-0.3099	0.5599	1.5159	0.6238	4.7584	0.1303	-0.0636	-0.2554	0.105	-0.1375	-0.0822	0.3558	-0.0967	0.0072	0.1193	-0.0939	-0.051	0.0988	0.0459	0.1605	-82.601	-11.169	-74.357
11	9.6971	0.7103	-1.3212	11.579	-1.3272	0.3166	-0.3717	0.617	1.4496	-0.1237	0.5824	0.6059	0.0468	-0.1494	-0.2107	0.5456	-0.0132	-0.0583	0.3575	0.0183	0.5729	-76.09	10.801	-73.382
12	3.5234	-0.2623	-1.6551	0.8566	0.3896	6.2864	0.072	-0.2616	0.028	0.0699	0.0651	-0.3074	0.0909	0.3561	-0.1371	0.1434	-0.0739	-0.1214	0.1585	0.0524	0.2607	-66.109	-3.332	-71.549
13	5.2119	0.2048	-1.0034	3.6394	-0.7229	4.2507	0.1825	0.2325	-0.0979	-0.5972	-0.1093	0.455	0.1358	-0.5292	-0.0732	0.2236	0.1141	-0.1349	0.2232	-0.0604	0.0861	-45.07	6.568	-95.318
14	2.7563	-0.8947	0.3215	1.6223	0.6358	6.3701	0.1968	0.1025	0.2551	-0.377	-0.2273	-0.3008	-0.277	0.2676	0.0305	0.1019	0.0579	0.0547	0.1021	0.0202	0.0815	-27.173	13.411	-88.542
15	20.9706	-15.6001	5.3399	23.6192	-4.6292	1.8875	0.2715	0.0795	-0.4725	-0.5654	-0.0976	-1.5224	0.9197	0.0637	-0.1739	1.433	0.0678	-0.1602	0.2918	0.0845	0.5688	-28.59	-5.39	-75.814
16	7.1636	3.1403	2.8948	6.6827	1.7502	4.3911	0.1652	-0.531	-0.4512	0.0249	-0.0816	0.26	-0.0187	-0.376	-0.0836	0.0255	0.0402	-0.0214	0.1798	0.0293	0.0705	-39.688	7.583	-76.156
17	5.3826	-1.043	1.2095	6.1707	1.3871	7.1251	0.2414	0.2128	0.1385	-0.5326	-0.115	0.5903	0.3279	-0.5652	-0.1264	0.3676	-0.0307	-0.2011	0.2873	0.0504	0.1493	-23.03	35.15	-42.151
18	3.472	-0.6628	1.5869	4.7293	-1.1998	5.4705	-0.03	-0.385	0.9395	-0.3716	0.0302	0.2052	-0.7466	-0.3525	-0.0002	0.3309	0.0023	-0.0429	0.3077	-0.0933	0.3424	-15.837	48.113	-28.196
19	21.6809	5.352	-1.0277	17.9867	-2.6295	5.1	0.1024	0.8107	0.9481	-1.2146	-0.3352	-1.3634	0.2451	1.0339	0.2328	0.4228	0.0486	0.0112	0.6715	-0.0161	0.3554	3.804	37.296	-32.925
20	4.3043	0.7854	1.968	4.0651	2.7528	8.5437	0.3699	-0.3148	-0.3917	-0.1024	0.0826	-0.1809	0.7151	0.2725	-0.4525	0.2862	-0.0374	-0.1059	0.2509	0.0454	0.0646	-11.058	30.148	-27.019
21	2.5106	-2.149	-0.1129	5.7239	1.9177	4.9439	-0.2497	0.0424	0.2485	0.5136	-0.084	-0.3653	-0.0768	-0.1907	0.3337	0.209	-0.1125	-0.108	0.2094	0.0309	0.0888	-15.807	8.668	-56.77
22	2.0585	-0.4527	-0.0008	6.0818	1.1926	4.0304	-0.4053	-0.0316	-0.4304	1.5285	-0.0121	0.2497	0.8803	-0.2037	0.4174	0.7832	-0.1083	0.079	0.1622	-0.0075	0.1784	-14.913	-10.631	-50.338
23	11.8898	-1.2039	-2.6666	2.4123	-2.6353	4.3044	0.6318	0.4012	-0.5301	-0.325	0.0334	0.7285	0.3269	-0.1798	-0.6652	1.0634	-0.1075	0.2659	0.7969	-0.0319	0.6074	-29.226	-2.529	-34.303
24	0.525	-1.6824	0.2844	10.5082	-0.7191	6.3386	-0.2602	-0.2022	-0.0757	2.2207	0.1103	-0.2006	0.3635	-0.0616	0.1499	1.0143	-0.0745	-0.1941	0.315	0.0527	0.0966	-12.995	3.207	-37.869
25	2.7179	1.3373	-0.2776	5.5933	-1.299	4.9058	0.2595	-0.5034	-0.0337	0.6107	-0.2519	-0.3142	-0.4114	0.7517	-0.0076	0.3818	-0.233	-0.0181	0.8057	0.0396	0.0323	-53.822	38.733	-42.567
26	1.3928	0.6347	0.4915	3.5715	-0.2652	2.8725	0.2418	-0.3239	0.4805	0.3035	-0.0545	0.4484	-0.7271	0.189	-0.1873	0.4452	-0.1436	0.1564	0.4342	-0.0791	0.2435	-61.607	48.163	-58.523
27	20.2329	7.8349	-3.7829	5.4627	-2.9954	3.5296	0.4007	-0.4651	1.0733	0.094	0.1661	1.6643	-0.4943	-0.7034	-0.5667	0.3846	0.116	0.0022	0.8981	0.0951	0.8537	-79.689	35.39	-52.557
28	2.3046	1.0088	1.3176	2.7659	-3.3641	9.6345	0.331	-0.4194	-0.2987	-0.0518	-0.0446	0.1085	0.5732	-0.2456	-0.2864	0.1788	-0.1169	-0.0225	0.477	0.1015	0.1126	-63.61	29.526	-56.657
29	2.6834	1.126	0.4053	2.9393	-0.2118	4.1142	-0.1999	0.3704	0.2428	-0.2264	0.1531	0.0654	-0.1614	0.172	0.0469	0.0743	0.0487	-0.0213	0.4125	0.0131	0.0237	-60.063	10.39	-29.425
30	2.6367	0.1016	-0.7006	3.3848	0.159	3.2368	-0.3224	0.3398	-0.4408	-0.535	0.2331	-0.3519	0.8051	0.5346	0.0893	0.3964	0.141	0.0842	0.4866	-0.0647	0.1185	-60.442	-9.704	-33.513
31	8.0729	1.8044	-6.8251	4.6718	-1.88	5.8	-0.3584	0.3567	-0.5146	-0.2974	-0.1042	-0.485	0.323	-0.2702	0.4626	0.665	0.1081	0.1572	0.8485	-0.0433	0.4272	-45.279	-3.359	-49.372
32	1.0842	0.334	0.8245	6.5692	-0.0608	2.7468	-0.3116	0.5814	-0.0967	-1.074	0.2062	-0.0128	0.2907	0.4815	0.1054	0.4679	-0.0832	0.0531	0.7298	-0.0199	0.0292	-61.782	2.592	-47.199

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	31 - 140
2	X-RAY DIFFRACTION	2	ALL	A	141 - 270
3	X-RAY DIFFRACTION	2	ALL	A	401
4	X-RAY DIFFRACTION	3	ALL	A	271 - 282
5	X-RAY DIFFRACTION	4	ALL	A	283 - 333

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