PDB-6qky: Tryptophan synthase subunit alpha from Streptococcus pneumoniae w...

Basic information

• Entry: Database: PDB / ID: 6qky
• Title: Tryptophan synthase subunit alpha from Streptococcus pneumoniae with 3D domain swap in the core of TIM barrel
• Components: Tryptophan synthase alpha chain
• Keywords: LYASE / tryptophan synthase / TIM barrel / 3D domain swapping / protein oligomerization / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function:

tryptophan synthase / tryptophan synthase activity

Domain/homology:

Tryptophan synthase, alpha chain / Tryptophan synthase, alpha chain, active site / Tryptophan synthase alpha chain / Tryptophan synthase alpha chain signature. / Ribulose-phosphate binding barrel / Aldolase-type TIM barrel

Component:

ACETIC ACID / DI(HYDROXYETHYL)ETHER / Tryptophan synthase alpha chain

• Biological species: Streptococcus pneumoniae (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.54 Å
• Authors: Michalska, K. / Kowiel, M. / Bigelow, L. / Endres, M. / Gilski, M. / Jaskolski, M. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	HHSN272201700060C	United States

• Citation: Journal: Acta Crystallogr D Struct Biol / Year: 2020; Title: 3D domain swapping in the TIM barrel of the alpha subunit of Streptococcus pneumoniae tryptophan synthase.; Authors: Michalska, K. / Kowiel, M. / Bigelow, L. / Endres, M. / Gilski, M. / Jaskolski, M. / Joachimiak, A.

History

Deposition	Jan 30, 2019	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 27, 2019	Provider: repository / Type: Initial release
Revision 1.1	Feb 19, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Mar 30, 2022	Group: Author supporting evidence / Database references / Category: database_2 / pdbx_audit_support Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization
Revision 1.3	Nov 13, 2024	Group: Data collection / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Tryptophan synthase alpha chain

B: Tryptophan synthase alpha chain

C: Tryptophan synthase alpha chain

D: Tryptophan synthase alpha chain

E: Tryptophan synthase alpha chain

F: Tryptophan synthase alpha chain

G: Tryptophan synthase alpha chain

H: Tryptophan synthase alpha chain

I: Tryptophan synthase alpha chain

J: Tryptophan synthase alpha chain

hetero molecules

Summary:

• 283 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	282,875	25
Polymers	281,786	10
Non-polymers	1,089	15
Water	6,107	339

1

A: Tryptophan synthase alpha chain

B: Tryptophan synthase alpha chain

hetero molecules

Summary:

• defined by software
• 56.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,676	6
Polymers	56,357	2
Non-polymers	318	4
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	11680 Å2
ΔGint	-82 kcal/mol
Surface area	23260 Å2
Method	PISA

2

C: Tryptophan synthase alpha chain

D: Tryptophan synthase alpha chain

hetero molecules

Summary:

• defined by software
• 56.7 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,662	6
Polymers	56,357	2
Non-polymers	304	4
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	11420 Å2
ΔGint	-88 kcal/mol
Surface area	23060 Å2
Method	PISA

3

E: Tryptophan synthase alpha chain

F: Tryptophan synthase alpha chain

hetero molecules

Summary:

• defined by software
• 56.6 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,583	5
Polymers	56,357	2
Non-polymers	226	3
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	11120 Å2
ΔGint	-83 kcal/mol
Surface area	22040 Å2
Method	PISA

4

G: Tryptophan synthase alpha chain

H: Tryptophan synthase alpha chain

hetero molecules

Summary:

• defined by software
• 56.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,477	4
Polymers	56,357	2
Non-polymers	120	2
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	10990 Å2
ΔGint	-87 kcal/mol
Surface area	22200 Å2
Method	PISA

5

I: Tryptophan synthase alpha chain

J: Tryptophan synthase alpha chain

hetero molecules

Summary:

• defined by software
• 56.5 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,477	4
Polymers	56,357	2
Non-polymers	120	2
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	11150 Å2
ΔGint	-85 kcal/mol
Surface area	23080 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	104.810, 138.620, 107.250
Angle α, β, γ (deg.)	90.00, 117.21, 90.00
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	B
2	10	C
1	11	B
2	11	D
1	12	B
2	12	E
1	13	B
2	13	F
1	14	B
2	14	G
1	15	B
2	15	H
1	16	B
2	16	I
1	17	B
2	17	J
1	18	C
2	18	D
1	19	C
2	19	E
1	20	C
2	20	F
1	21	C
2	21	G
1	22	C
2	22	H
1	23	C
2	23	I
1	24	C
2	24	J
1	25	D
2	25	E
1	26	D
2	26	F
1	27	D
2	27	G
1	28	D
2	28	H
1	29	D
2	29	I
1	30	D
2	30	J
1	31	E
2	31	F
1	32	E
2	32	G
1	33	E
2	33	H
1	34	E
2	34	I
1	35	E
2	35	J
1	36	F
2	36	G
1	37	F
2	37	H
1	38	F
2	38	I
1	39	F
2	39	J
1	40	G
2	40	H
1	41	G
2	41	I
1	42	G
2	42	J
1	43	H
2	43	I
1	44	H
2	44	J
1	45	I
2	45	J

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	ALA	ALA	GLN	GLN	A	A	0 - 257	3 - 260
2	1	ALA	ALA	GLN	GLN	B	B	0 - 257	3 - 260
1	2	MSE	MSE	LYS	LYS	A	A	1 - 258	4 - 261
2	2	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
1	3	MSE	MSE	LYS	LYS	A	A	1 - 258	4 - 261
2	3	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
1	4	MSE	MSE	GLN	GLN	A	A	1 - 257	4 - 260
2	4	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
1	5	MSE	MSE	LYS	LYS	A	A	1 - 258	4 - 261
2	5	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
1	6	ALA	ALA	LYS	LYS	A	A	0 - 258	3 - 261
2	6	ALA	ALA	LYS	LYS	G	G	0 - 258	3 - 261
1	7	MSE	MSE	LYS	LYS	A	A	1 - 258	4 - 261
2	7	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
1	8	MSE	MSE	GLN	GLN	A	A	1 - 257	4 - 260
2	8	MSE	MSE	GLN	GLN	I	I	1 - 257	4 - 260
1	9	MSE	MSE	LYS	LYS	A	A	1 - 258	4 - 261
2	9	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	10	MSE	MSE	LYS	LYS	B	B	1 - 258	4 - 261
2	10	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
1	11	MSE	MSE	LYS	LYS	B	B	1 - 258	4 - 261
2	11	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
1	12	MSE	MSE	TYR	TYR	B	B	1 - 256	4 - 259
2	12	MSE	MSE	TYR	TYR	E	E	1 - 256	4 - 259
1	13	MSE	MSE	LYS	LYS	B	B	1 - 258	4 - 261
2	13	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
1	14	ALA	ALA	LYS	LYS	B	B	0 - 258	3 - 261
2	14	ALA	ALA	LYS	LYS	G	G	0 - 258	3 - 261
1	15	MSE	MSE	GLN	GLN	B	B	1 - 257	4 - 260
2	15	MSE	MSE	GLN	GLN	H	H	1 - 257	4 - 260
1	16	MSE	MSE	GLN	GLN	B	B	1 - 257	4 - 260
2	16	MSE	MSE	GLN	GLN	I	I	1 - 257	4 - 260
1	17	MSE	MSE	LYS	LYS	B	B	1 - 258	4 - 261
2	17	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	18	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
2	18	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
1	19	MSE	MSE	GLN	GLN	C	C	1 - 257	4 - 260
2	19	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
1	20	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
2	20	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
1	21	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
2	21	MSE	MSE	LYS	LYS	G	G	1 - 258	4 - 261
1	22	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
2	22	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
1	23	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
2	23	MSE	MSE	LYS	LYS	I	I	1 - 258	4 - 261
1	24	MSE	MSE	LYS	LYS	C	C	1 - 258	4 - 261
2	24	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	25	MSE	MSE	GLN	GLN	D	D	1 - 257	4 - 260
2	25	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
1	26	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
2	26	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
1	27	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
2	27	MSE	MSE	LYS	LYS	G	G	1 - 258	4 - 261
1	28	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
2	28	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
1	29	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
2	29	MSE	MSE	LYS	LYS	I	I	1 - 258	4 - 261
1	30	MSE	MSE	LYS	LYS	D	D	1 - 258	4 - 261
2	30	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	31	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
2	31	MSE	MSE	GLN	GLN	F	F	1 - 257	4 - 260
1	32	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
2	32	MSE	MSE	GLN	GLN	G	G	1 - 257	4 - 260
1	33	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
2	33	MSE	MSE	GLN	GLN	H	H	1 - 257	4 - 260
1	34	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
2	34	MSE	MSE	GLN	GLN	I	I	1 - 257	4 - 260
1	35	MSE	MSE	GLN	GLN	E	E	1 - 257	4 - 260
2	35	MSE	MSE	GLN	GLN	J	J	1 - 257	4 - 260
1	36	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
2	36	MSE	MSE	LYS	LYS	G	G	1 - 258	4 - 261
1	37	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
2	37	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
1	38	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
2	38	MSE	MSE	LYS	LYS	I	I	1 - 258	4 - 261
1	39	MSE	MSE	LYS	LYS	F	F	1 - 258	4 - 261
2	39	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	40	MSE	MSE	LYS	LYS	G	G	1 - 258	4 - 261
2	40	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
1	41	MSE	MSE	LYS	LYS	G	G	1 - 258	4 - 261
2	41	MSE	MSE	LYS	LYS	I	I	1 - 258	4 - 261
1	42	MSE	MSE	LYS	LYS	G	G	1 - 258	4 - 261
2	42	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	43	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
2	43	MSE	MSE	LYS	LYS	I	I	1 - 258	4 - 261
1	44	MSE	MSE	LYS	LYS	H	H	1 - 258	4 - 261
2	44	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261
1	45	MSE	MSE	LYS	LYS	I	I	1 - 258	4 - 261
2	45	MSE	MSE	LYS	LYS	J	J	1 - 258	4 - 261

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45

Components

#1: Protein

A B C D E F G H I J
Tryptophan synthase alpha chain

Details:

Mass: 28178.627 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Details: SEMET DERIVATIVE / Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Gene: trpA, SP_1811 / Plasmid: pMCSG68 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Gold / References: UniProt: Q97P33, tryptophan synthase

#2: Chemical

A-301 C-301 C-302 ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃

#3: Chemical

A-302 B-302 C-303 D-301 E-302 E-303 G-301 H-301 I-301 J-301
ChemComp-ACY / ACETIC ACID

Details:

Mass: 60.052 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂H₄O₂

#4: Chemical

B-301 E-301 ChemComp-PEG / DI(HYDROXYETHYL)ETHER

Details:

Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃

#5: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 339 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.46 ų/Da / Density % sol: 49.98 %
• Crystal grow: Temperature: 277.15 K / Method: vapor diffusion, sitting drop / pH: 8.5 ; Details: 0.17 M Na acetate, 0.085 M Tris/HCl, pH 8.5, 25% PEG 4K, 15% glycerol

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9793 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Nov 5, 2014 / Details: mirrors
• Radiation: Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9793 Å / Relative weight: 1
• Reflection: Resolution: 2.54→48.99 Å / Num. obs: 171460 / % possible obs: 97.1 % / Observed criterion σ(I): -3 / Redundancy: 1.93 % / R_merge(I) obs: 0.056 / Net I/σ(I): 9.53
• Reflection shell: Resolution: 2.54→2.68 Å / Redundancy: 1.95 % / R_merge(I) obs: 0.968 / Mean I/σ(I) obs: 1.26 / Num. unique obs: 24979 / % possible all: 98.4

Processing

Software

Name	Version	Classification
REFMAC	5.8.0222	refinement
XDS		data reduction
XSCALE		data scaling
CRANK2		phasing
SBC-Collect		data collection

Refinement

Method to determine structure: SAD / Resolution: 2.54→48.99 Å / Cor.coef. F_o:F_c: 0.961 / Cor.coef. F_o:F_c free: 0.939 / SU B: 29.919 / SU ML: 0.294 / Cross valid method: FREE R-VALUE / ESU R: 0.683 / ESU R Free: 0.282 / Details: HYDROGEN ATOMS WERE ADDED AT RIDING POSITION

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.23435	2091	1.2 %	RANDOM
Rwork	0.19304	-	-	-
obs	0.19353	171460	99.44 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 79.575 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.52 Å2	0 Å2	-1.1 Å2
2-	-	1.13 Å2	0 Å2
3-	-	-	-0.34 Å2

Refinement step

Cycle: LAST / Resolution: 2.54→48.99 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18886	0	72	339	19297

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.015	19418
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	18193
X-RAY DIFFRACTION	r_angle_refined_deg	1.194	1.751	26449
X-RAY DIFFRACTION	r_angle_other_deg	0.406	1.726	42300
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.504	5	2531
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.084	21.548	504
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.91	15	2496
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.257	15	42
X-RAY DIFFRACTION	r_chiral_restr	0.054	0.2	2695
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	21816
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3429
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.543	3.919	10128
X-RAY DIFFRACTION	r_mcbond_other	1.524	3.915	10119
X-RAY DIFFRACTION	r_mcangle_it	2.519	5.866	12630
X-RAY DIFFRACTION	r_mcangle_other	2.519	5.867	12631
X-RAY DIFFRACTION	r_scbond_it	1.688	4.12	9290
X-RAY DIFFRACTION	r_scbond_other	1.687	4.12	9291
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.772	6.106	13813
X-RAY DIFFRACTION	r_long_range_B_refined	4.494	49.542	20112
X-RAY DIFFRACTION	r_long_range_B_other	4.495	49.545	20113
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	6849	0.12
1	2	B	6849	0.12
2	1	A	7134	0.07
2	2	C	7134	0.07
3	1	A	7080	0.08
3	2	D	7080	0.08
4	1	A	6808	0.11
4	2	E	6808	0.11
5	1	A	6874	0.09
5	2	F	6874	0.09
6	1	A	6791	0.1
6	2	G	6791	0.1
7	1	A	7061	0.08
7	2	H	7061	0.08
8	1	A	6885	0.11
8	2	I	6885	0.11
9	1	A	6889	0.11
9	2	J	6889	0.11
10	1	B	6859	0.12
10	2	C	6859	0.12
11	1	B	6813	0.11
11	2	D	6813	0.11
12	1	B	6828	0.1
12	2	E	6828	0.1
13	1	B	6751	0.1
13	2	F	6751	0.1
14	1	B	6704	0.11
14	2	G	6704	0.11
15	1	B	6741	0.12
15	2	H	6741	0.12
16	1	B	6885	0.1
16	2	I	6885	0.1
17	1	B	6897	0.1
17	2	J	6897	0.1
18	1	C	7044	0.08
18	2	D	7044	0.08
19	1	C	6771	0.11
19	2	E	6771	0.11
20	1	C	6849	0.09
20	2	F	6849	0.09
21	1	C	6748	0.09
21	2	G	6748	0.09
22	1	C	7005	0.09
22	2	H	7005	0.09
23	1	C	6892	0.11
23	2	I	6892	0.11
24	1	C	6920	0.11
24	2	J	6920	0.11
25	1	D	6778	0.11
25	2	E	6778	0.11
26	1	D	6788	0.09
26	2	F	6788	0.09
27	1	D	6708	0.1
27	2	G	6708	0.1
28	1	D	6930	0.09
28	2	H	6930	0.09
29	1	D	6847	0.11
29	2	I	6847	0.11
30	1	D	6861	0.11
30	2	J	6861	0.11
31	1	E	6728	0.1
31	2	F	6728	0.1
32	1	E	6663	0.1
32	2	G	6663	0.1
33	1	E	6763	0.11
33	2	H	6763	0.11
34	1	E	6995	0.08
34	2	I	6995	0.08
35	1	E	7014	0.08
35	2	J	7014	0.08
36	1	F	6790	0.1
36	2	G	6790	0.1
37	1	F	6752	0.1
37	2	H	6752	0.1
38	1	F	6822	0.1
38	2	I	6822	0.1
39	1	F	6775	0.1
39	2	J	6775	0.1
40	1	G	6641	0.11
40	2	H	6641	0.11
41	1	G	6720	0.11
41	2	I	6720	0.11
42	1	G	6703	0.11
42	2	J	6703	0.11
43	1	H	6865	0.11
43	2	I	6865	0.11
44	1	H	6837	0.11
44	2	J	6837	0.11
45	1	I	7085	0.09
45	2	J	7085	0.09

LS refinement shell

Resolution: 2.545→2.611 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.331	79	-
Rwork	0.348	6496	-
obs	-	-	99.91 %

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	6.3646	-0.11	-1.0679	5.1979	1.0316	3.4269	-0.1875	0.139	-0.5282	-0.035	0.0157	0.3333	0.143	-0.4137	0.1718	0.1649	-0.0585	0.0194	0.235	-0.0337	0.1527	-31.662	69.789	22.435
2	19.9787	9.0696	15.2987	7.4663	7.5246	11.8815	0.4369	0.9976	-0.6909	-0.3252	-0.0883	0.3218	0.1703	0.7365	-0.3486	0.3359	0.0668	-0.0302	0.2733	-0.0148	0.367	2.073	80.556	23.196
3	5.7198	0.6299	-1.8286	9.6447	-2.9986	7.8571	0.1345	-0.1899	0.1691	0.1639	-0.0675	0.1699	-0.4584	-0.2305	-0.067	0.1971	-0.0484	0.006	0.1673	-0.037	0.0141	-1.552	96.082	25.954
4	7.4185	1.086	-1.3346	3.5623	-0.6862	2.5302	-0.0357	0.5184	0.1646	-0.3424	-0.0396	0.2145	-0.2963	-0.2269	0.0753	0.2912	0.0091	-0.0016	0.2037	-0.0107	0.0298	-4.604	93.843	11.011
5	2.8709	-0.0462	-1.0961	11.2292	2.9134	10.4596	-0.2309	0.3641	-0.6388	-0.5154	0.2009	0.2884	0.2565	-0.6558	0.0299	0.2482	-0.0797	0.0906	0.2094	-0.0459	0.1801	4.611	82.201	1.444
6	1.5322	3.4655	-2.8235	18.7014	-2.2985	6.7444	-0.2311	0.1933	-0.0074	0.2774	0.3153	-0.2736	0.7241	-0.3632	-0.0843	0.5618	-0.029	0.0275	0.5375	0.0842	0.5003	12.401	69.557	7.07
7	9.0542	-4.3739	2.9539	5.7533	0.284	2.5519	0.1903	0.397	-0.1186	-0.0812	-0.1848	-0.73	0.5251	0.3854	-0.0055	0.4289	-0.0026	0.2692	0.2676	0.0842	0.3884	16.041	83.923	7.245
8	13.906	4.0074	-10.0473	6.1136	-2.0176	14.4331	0.0058	-1.1884	-0.4115	0.0611	-0.3114	-0.9829	-0.0542	1.5812	0.3057	0.2538	-0.0039	0.0022	0.3188	0.0736	0.3261	18.234	89.88	22.767
9	2.5759	0.3571	-0.7881	3.7172	1.1948	3.8851	0.1041	-0.0771	0.2185	-0.2918	0.0048	-0.2053	-0.516	0.2242	-0.109	0.2338	-0.0318	0.0709	0.0674	0.0104	0.1086	8.67	96.983	15.888
10	26.9863	27.7282	-22.8072	28.585	-23.4712	19.3217	1.4176	-1.3787	0.1525	1.2452	-1.3267	0.2301	-1.0326	1.1902	-0.0909	0.7331	-0.0986	-0.0057	0.6302	-0.1492	0.457	-15.608	81.252	30.133
11	5.6226	-0.2188	-0.8805	3.9833	-0.2434	2.6916	-0.0391	0.3522	-0.0334	-0.3106	0.0154	-0.1993	0.0109	-0.351	0.0238	0.1765	-0.0212	0.0218	0.2387	-0.0412	0.072	-23.355	76.304	16.843
12	3.626	-0.095	0.1186	12.3202	0.2067	2.5997	-0.0621	0.059	0.8628	-0.1873	-0.1128	-0.0396	-0.5965	-0.2643	0.1748	0.3859	0.1143	0.0369	0.3788	-0.0006	0.3074	-33.716	91.092	22.006
13	1.3808	2.8951	0.8407	11.3811	1.8576	0.5301	0.3074	-0.5861	-0.0224	-1.4615	-0.398	0.3765	0.1511	-0.3654	0.0906	1.272	0.0377	-0.0371	1.1085	-0.0911	0.9008	-35.2	93.784	42.205
14	2.1489	-1.6965	-3.2331	13.649	-1.8484	6.7006	0.2191	-0.0352	0.1026	1.5989	0.0068	0.5859	-1.1929	-0.2569	-0.2259	0.4795	0.2192	-0.0593	0.7219	-0.1242	0.3973	-38.614	87.31	28.69
15	18.883	-11.4127	12.808	14.1774	-9.6838	9.2078	-0.4167	0.1039	0.4604	0.4774	0.3323	0.5399	-0.3296	-0.0541	0.0844	0.5563	-0.0362	0.1379	0.8705	0.0121	0.2654	-38.83	78.044	38.756
16	9.6642	-3.0797	0.0435	8.1525	-2.9508	4.7548	-0.2623	-0.7015	-0.6858	0.6648	0.1625	0.4153	0.0705	-0.0747	0.0999	0.2887	-0.0085	0.0736	0.4327	-0.012	0.123	-34.62	70.113	34.771
17	3.9002	0.4574	-1.1351	2.6132	-0.2301	7.7031	0.1857	-0.0469	0.0644	-0.01	-0.0999	0.2674	0.8368	-0.4777	-0.0857	0.3868	-0.0628	0.0519	0.2442	-0.017	0.1139	-38.852	71.355	61.784
18	4.0166	0.4593	-1.2852	3.9167	-0.3428	3.4815	-0.0321	-0.3826	-0.0218	0.352	0.1121	-0.0124	0.0645	0.1277	-0.08	0.391	0.0722	-0.0627	0.2048	0.0423	0.056	-13.994	99.86	57.666
19	11.4382	1.0639	1.198	7.7389	0.3399	7.6592	0.1844	-0.5084	0.4757	0.0891	-0.2152	0.5343	-0.518	-0.7812	0.0307	0.3615	0.1022	0.0679	0.1739	0.0126	0.0748	-23.272	105.27	53.906
20	3.2382	-0.2286	2.5902	0.6512	-1.4485	10.0697	-0.1413	-0.3012	0.1797	0.1288	0.0994	0.4457	0.1611	-0.7889	0.042	0.4039	0.0879	0.0737	0.1831	-0.0385	0.4808	-26.798	108.166	45.879
21	10.5312	6.5045	3.6533	11.7189	7.1737	4.4086	0.8982	-1.6195	0.9975	1.9708	-0.4305	-0.6882	1.2175	-0.2175	-0.4677	1.0549	0.0175	-0.0854	0.9328	-0.0686	0.9225	-21.739	91.474	27.354
22	5.8665	3.196	4.007	6.7462	4.0917	13.2503	-0.0268	0.585	-0.3564	-0.702	0.0156	0.4518	-0.269	0.1453	0.0112	0.4657	0.0961	-0.005	0.1761	0.0208	0.2007	-21.764	108.234	32.846
23	4.4078	-1.0223	0.5776	2.2086	-0.7135	4.2064	0.2046	0.0944	-0.2094	-0.3155	0.0053	-0.0248	0.0674	0.5479	-0.2098	0.3076	0.0135	0.0052	0.1857	-0.0522	0.1607	-7.386	102.964	37.589
24	11.5499	-6.6008	2.2795	24.1769	-6.2483	5.7922	0.3151	0.4213	0.3805	-1.2285	-0.2804	-0.5595	0.1307	0.8573	-0.0347	0.385	-0.0792	0.0023	0.3777	-0.0738	0.1704	0.078	108.75	38.39
25	6.7075	4.1352	-1.2731	8.6354	-6.7657	11.4793	0.7178	-0.4438	1.2776	0.8709	-0.2219	0.7405	-1.2922	0.6089	-0.4959	0.7759	0.0009	-0.0086	0.12	-0.1519	0.3362	-14.949	119.48	45.914
26	3.3559	0.8288	-0.8242	4.799	-2.5251	5.7592	-0.0758	-0.3903	-0.2646	0.4137	-0.0293	-0.2556	-0.1926	0.5255	0.1052	0.3652	0.067	-0.0518	0.2455	-0.0176	0.0422	-6.195	103.059	52.342
27	2.2586	1.3443	-0.7531	4.6952	0.3878	5.9526	-0.0051	0.3056	0.2644	0.1657	-0.0107	0.1669	0.0437	0.1582	0.0158	0.3169	0.022	0.0854	0.312	0.0179	0.0872	-34.023	80.039	54.635
28	12.9497	6.6345	1.2824	13.5334	3.224	7.2993	-0.0598	-0.3631	1.0881	0.1957	-0.1074	0.76	-0.8749	-0.0278	0.1671	0.3966	0.039	0.1397	0.2688	0.028	0.1783	-35.956	87.77	64.083
29	4.54	0.9583	2.2074	3.2126	-0.3312	11.7486	0.0648	-0.5457	0.4038	0.3309	-0.3544	-0.027	-0.5761	-0.0457	0.2896	0.3353	-0.0878	0.1856	0.2944	-0.0934	0.2	-35.071	85.237	73.837
30	1.3825	0.7975	6.7694	0.5631	4.0483	34.5282	-0.5083	0.3008	0.2762	-0.2643	-0.1615	0.2209	-1.5881	1.374	0.6698	1.4138	0.2176	-0.0451	1.2461	-0.2277	1.0837	-14.161	77.18	83.027
31	6.1164	-0.7224	2.2619	5.7384	-1.3676	8.7501	0.2456	-0.8909	-0.0703	0.3005	-0.0674	-0.5154	1.0036	0.3444	-0.1783	0.5542	-0.1394	0.1309	0.4229	-0.0235	0.1744	-31.818	72.171	79.666
32	8.0605	-0.699	-1.8178	3.3278	4.0779	8.9303	0.1822	-0.1713	-0.7049	0.601	-0.2297	-0.4944	1.4101	-0.0028	0.0476	0.8866	0.0531	-0.0055	0.1792	0.0409	0.2692	-32.272	61.882	65.541
33	5.6693	-1.9537	1.7007	9.5765	-2.8464	7.4367	-0.1817	-0.4607	-0.2961	0.6467	0.1913	0.8619	0.4138	-0.1789	-0.0095	0.4011	-0.0608	0.0236	0.0668	0.0908	0.4098	-10.039	44.157	79.089
34	1.8645	-0.0941	0.0831	15.952	2.0047	1.9805	-0.1895	-0.0106	0.0357	0.2021	0.1976	0.7186	-0.0451	-0.076	-0.0082	0.263	-0.0256	-0.0551	0.2622	0.1597	0.241	-9.418	52.398	74.455
35	6.4716	-2.3734	2.0047	6.5747	2.5415	5.9083	0.123	-0.1131	-0.1899	0.3624	0.0899	-0.4005	0.0433	-0.0079	-0.2128	0.3469	-0.1212	-0.0976	0.2954	0.0608	0.2888	11.673	80.136	79.282
36	3.5766	-0.4144	0.3112	4.1177	-1.2744	2.6526	-0.0869	-0.7351	-0.3431	0.8958	-0.0114	0.096	-0.0019	-0.0331	0.0982	0.6793	-0.0464	-0.0766	0.377	0.0034	0.141	-2.158	79.696	90.308
37	14.2844	-4.1579	1.791	5.2907	-1.7163	2.0014	-0.0283	-0.1822	-0.2318	0.3148	0.0262	0.4361	-0.1108	-0.8023	0.002	0.6395	-0.0688	0.0182	0.4556	-0.0217	0.3651	-13.634	91.205	84.053
38	1.4607	-1.7814	-3.7069	4.1769	2.4856	15.6042	0.0935	0.242	0.302	-0.5628	-0.046	-0.2534	-0.1397	0.6351	-0.0475	0.6655	-0.005	-0.1698	0.7529	0.1637	0.6238	-5.835	96.806	75.483
39	8.3169	-5.5237	-6.0392	11.7707	6.8822	5.9041	-0.392	0.9936	0.2089	0.3228	-0.2054	0.4875	0.3372	-0.421	0.5974	0.4998	-0.0556	-0.0755	0.3959	0.179	0.6185	-3.317	95.132	77.237
40	6.5401	1.3482	-1.5243	8.3805	1.2687	7.2727	0.6617	0.3241	1.2474	-0.3413	-0.3566	-0.4487	-1.3035	0.0672	-0.3052	1.3541	0.3449	0.732	0.6511	0.6786	1.2949	7.076	96.446	71.478
41	14.6473	-10.7738	7.6522	17.9005	-0.2752	6.8874	-0.7762	-1.2139	-0.2573	1.8618	0.5161	1.037	0.3256	-0.7922	0.26	1.0144	-0.1602	-0.1079	0.7291	-0.1589	0.3049	1.585	91.566	97.489
42	5.2903	-2.5347	-0.5272	5.0611	1.6116	3.5046	-0.0425	0.0914	0.7645	0.3836	0.0467	-0.6329	-0.2106	0.2706	-0.0041	0.5012	-0.1224	-0.199	0.2637	-0.0083	0.2862	8.379	90.458	81.369
43	11.7615	-4.3002	-2.4699	5.656	5.8401	6.7106	-0.2071	-1.3722	0.4073	-0.6001	1.8876	-1.5826	-0.8846	1.8615	-1.6805	0.6876	-0.2424	-0.1552	0.675	-0.4247	0.9978	1.658	58.469	70.813
44	2.307	0.2207	-0.3951	7.0741	1.6498	3.9078	-0.1901	-0.5768	-0.0196	1.1614	0.2571	0.648	0.219	0.0273	-0.067	0.5737	0.0105	0.0188	0.2749	0.0969	0.3358	-8.62	55.846	84.258
45	8.3445	4.1729	7.3553	5.0908	-2.6842	20.9134	0.6698	-0.3814	-0.5442	0.6487	-0.2359	-0.4894	0.1225	0.644	-0.4338	0.88	0.2762	-0.292	0.8579	-0.3157	0.7711	4.472	46.074	91.82
46	7.1125	1.3621	-10.4429	2.6744	-6.7079	27.7234	-0.2426	-0.5913	0.1988	-0.1024	0.3585	-0.5458	0.3157	1.0448	-0.1159	0.8295	0.0981	-0.1287	0.8337	-0.1031	0.9873	12.233	42.083	84.927
47	2.1951	0.7435	-1.8809	3.9388	-1.7886	11.536	-0.3105	-0.224	-0.1534	0.6262	0.2826	-0.5337	0.4025	0.9616	0.0279	0.5684	0.085	-0.1468	0.3197	0.0816	0.4222	4.401	39.394	78.553
48	4.0873	-1.1218	3.304	6.5152	-2.3572	11.262	-0.1261	0.1733	-0.4646	0.1038	0.026	-0.0217	0.4013	0.3039	0.1001	0.2947	-0.1113	-0.0478	0.2131	0.0461	0.3787	-2.201	40.072	69.66
49	12.6133	-0.0139	3.6843	5.9867	7.139	18.14	0.1885	-0.536	-1.0767	0.0365	-0.1115	-0.57	1.3662	-0.3274	-0.0771	1.3006	0.1337	0.0596	0.1669	-0.0314	0.8545	21.324	19.027	45.872
50	2.7357	-0.4066	-0.749	3.2655	3.5998	8.6749	-0.1073	-0.0451	-0.4737	-0.0345	0.0206	-0.2259	1.0967	-0.0502	0.0867	0.7898	0.0068	-0.1264	0.0367	0.0761	0.4294	8.225	32.177	50.348
51	0.7607	1.1152	1.3849	7.2113	2.412	2.5715	-0.1113	0.1094	0.2211	0.0258	-0.2918	0.4589	-0.1283	0.2498	0.4031	0.2664	-0.0048	-0.0903	0.7131	0.0341	0.4676	25.427	60.262	58.31
52	6.22	3.5423	0.3793	6.7099	2.5385	3.673	-0.0379	0.1353	-0.0167	-0.0661	0.1201	-0.6296	0.2086	0.6795	-0.0822	0.3294	0.0699	-0.1147	0.7591	0.056	0.4326	38.323	56.938	62.34
53	4.0817	0.8762	0.4732	7.2631	0.4653	3.9346	-0.0776	-0.2229	-0.2746	0.5952	0.0949	-0.2363	0.9153	0.4892	-0.0174	0.4919	0.1136	-0.1901	0.7129	0.035	0.5394	35.725	51.08	71.933
54	16.4685	-4.778	5.0453	17.2608	-9.8554	6.0417	0.355	-0.4618	-0.932	0.0158	-0.3146	0.0909	0.2165	0.0607	-0.0405	1.0056	-0.0954	0.1303	0.7292	-0.1278	0.5773	33.581	53.447	80.747
55	0.6876	0.7818	-0.6016	1.0468	-0.7311	0.55	0.2661	0.1664	-0.0227	0.568	-0.1148	0.278	-0.2628	-0.1019	-0.1513	1.4716	-0.0521	0.049	1.4484	-0.2398	1.2457	27.097	57.726	88.791
56	2.9904	-1.9825	-0.7297	4.3964	-2.0091	4.2003	-0.0723	-0.4582	0.3108	0.6479	0.1277	-0.044	-0.1969	0.2281	-0.0554	0.551	-0.1569	-0.1681	0.6713	-0.096	0.544	27.829	71.912	77.191
57	4.5621	-0.6376	-2.5704	18.0697	11.0445	17.3674	0.0795	-0.4684	-0.0447	0.4021	0.3188	-1.0204	0.0843	0.6775	-0.3982	0.4407	-0.0283	-0.2302	0.8517	-0.0544	0.5336	43.773	62.948	80.352
58	0.9778	1.5917	1.9037	3.1208	4.0257	8.6549	0.0252	0.0188	0.0717	0.0211	0.1313	-0.0588	-0.2067	0.6198	-0.1565	0.2455	-0.0485	-0.1032	0.64	-0.0175	0.5147	32.713	67.217	63.222
59	4.5379	-0.008	0.4666	4.2113	0.2879	3.9909	0.0526	-0.3628	-0.2962	0.0182	-0.0295	-0.4236	0.8162	0.6921	-0.023	0.524	0.1395	-0.1325	0.2213	0.0877	0.3685	18.262	36.147	57.671
60	46.5645	6.4152	18.6105	22.3664	-13.159	19.0792	-0.3338	0.2328	-0.3336	-1.2395	0.2256	-0.0538	0.6559	0.1493	0.1082	0.7631	0.3254	-0.0616	0.7854	0.143	0.691	32.165	32.155	59.489
61	7.5475	7.7754	-3.225	18.1436	-4.761	1.601	0.5048	-0.1842	-0.4458	-0.5419	-0.4722	1.0098	0.0761	0.2156	-0.0326	1.3359	0.8196	-0.1093	0.6006	0.113	0.7924	27.337	30.305	49.74
62	14.0116	0.2635	-2.198	8.205	-0.3989	2.5443	-0.2967	-0.2646	-0.0462	-0.2916	0.0601	-0.732	0.0436	0.9811	0.2366	0.8202	0.2432	0.0115	0.5189	-0.0441	0.5475	31.424	33.41	40.77
63	2.1151	-0.1448	-2.7342	3.0126	-1.5185	4.8548	-0.251	0.1828	-0.1782	-0.2801	-0.1643	-0.2712	0.7736	0.3548	0.4154	1.1781	0.3044	-0.0065	0.7709	-0.0464	0.5669	22.953	33.179	33.285
64	5.3028	-1.6884	-3.0721	19.5282	15.7192	13.4836	-0.1723	0.4569	-0.4241	-1.0326	-0.448	0.4148	-0.3119	-0.541	0.6203	1.0912	-0.0941	-0.0683	0.2614	0.0958	0.5375	5.684	34.48	39.626
65	11.6434	-6.1452	4.378	11.8674	3.3866	5.4463	0.1952	1.6645	-0.2863	-0.1114	0.3138	-0.5696	0.0638	1.3806	-0.5089	0.8226	-0.1058	0.1274	0.4513	-0.219	0.2997	3.519	41.815	1.527
66	4.0986	-0.5671	1.8087	2.6064	-1.2018	8.4568	0.257	-0.1278	-0.0262	0.0161	-0.1589	0.1459	0.5984	-0.3047	-0.0982	0.4324	-0.0918	0.025	0.1035	-0.0773	0.2339	-1.517	44.547	17.603
67	11.1196	9.4656	0.7911	32.1697	2.2629	0.1775	0.2323	-0.1866	-0.4015	0.9892	-0.2803	0.9694	0.1863	-0.0306	0.0481	0.8918	-0.1412	-0.1034	0.5471	0.0103	0.4774	21.661	63.644	34.486
68	2.9203	0.3894	0.4762	3.2455	-1.2269	4.5639	0.0491	0.4082	-0.0213	-0.3981	-0.2885	-0.4151	0.1374	0.956	0.2393	0.2162	0.0254	0.1335	0.5039	0.0326	0.2889	29.498	68.126	19.847
69	3.5942	-0.5587	-0.0311	4.1517	-1.9556	7.4594	0.1139	0.3963	-0.736	-0.6408	-0.1073	-0.3904	0.9384	0.8723	-0.0065	0.3848	0.2191	0.2472	0.6782	0.0005	0.58	35.519	55.137	19.708
70	3.5689	1.5164	0.8747	14.0626	2.5952	0.5982	0.4218	0.9334	-0.6109	-0.3846	-0.3475	-0.1377	0.1058	0.1268	-0.0743	0.7134	0.3198	0.1624	0.9181	0.0768	0.7107	40.354	49.389	27.879
71	0.3449	-0.6416	1.1102	4.3883	-3.3612	4.5378	0.2435	0.0351	-0.1816	0.5766	-0.2434	-0.2476	0.6236	0.8164	-0.0001	0.7061	0.2063	-0.0114	1.2614	0.268	0.7385	40.264	54.865	39.836
72	8.2758	-5.3776	1.8747	7.9064	0.8305	6.5533	-0.4569	-0.5828	0.2667	0.3725	-0.0183	-0.6276	-0.3371	0.7285	0.4753	0.3003	-0.1114	0.0316	0.6065	0.1476	0.3908	36.045	72.37	40.747
73	13.4404	5.0086	6.9653	9.2977	-1.9148	6.5658	0.0894	0.9254	-0.4612	-0.6557	0.5967	0.119	0.2039	0.5172	-0.6861	0.4546	0.0151	0.369	1.0728	0.0528	0.7609	48.918	64.643	25.623
74	7.1174	-1.4137	2.5727	2.0149	-1.7753	5.7782	-0.1113	0.2377	-0.0988	0.1121	-0.2419	-0.2769	-0.2793	0.6523	0.3531	0.1452	-0.0847	0.0802	0.4701	0.0145	0.3374	32.759	73.77	29.764
75	20.7415	12.5721	-11.5081	9.2994	-3.3823	14.1308	0.3958	0.1095	1.1435	0.3471	-0.0032	0.7136	0.0083	-0.2079	-0.3925	0.5327	0.1138	-0.081	0.2861	0.0328	0.7852	4.173	58.836	24.272
76	3.2687	0.3184	2.5395	2.4058	1.1981	5.724	0.2225	0.1204	-0.2564	-0.0679	-0.1109	-0.5469	0.7468	0.3557	-0.1116	0.5702	0.0381	0.0349	0.1456	-0.0385	0.3161	10.777	43.787	19.654
77	8.0684	2.4192	-0.9218	2.8948	-1.7522	6.2976	0.0385	0.8613	-0.4016	-0.3967	-0.1104	-0.8438	0.3144	0.6909	0.0719	0.4127	0.066	0.095	0.39	-0.04	0.3365	14.348	49.263	8.492
78	2.4903	-0.4675	1.5623	12.8956	-0.9973	3.2915	0.0357	0.3869	0.3016	-0.5342	-0.0368	-0.0749	0.033	0.4922	0.0011	0.3748	-0.0173	0.0889	0.3241	-0.0458	0.2529	5.969	57.753	3.763
79	0.7604	0.2659	-0.666	3.4517	-1.1181	1.7132	0.1236	0.2571	0.4235	-0.2737	-0.0637	0.6232	-0.5544	-0.3097	-0.0599	0.674	-0.0273	-0.0743	0.4043	-0.0574	0.6035	-5.847	60.956	6.534
80	8.3078	1.1722	6.3891	7.4456	0.0747	12.6769	0.1825	-0.6355	0.4111	-0.1759	-0.3172	0.7518	0.529	-1.8953	0.1346	0.3555	-0.0931	0.1356	0.523	-0.0043	0.4016	-11.902	49.577	20.134

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	0 - 59
2	X-RAY DIFFRACTION	2	A	60 - 67
3	X-RAY DIFFRACTION	3	A	68 - 93
4	X-RAY DIFFRACTION	4	A	94 - 152
5	X-RAY DIFFRACTION	5	A	153 - 177
6	X-RAY DIFFRACTION	6	A	178 - 196
7	X-RAY DIFFRACTION	7	A	197 - 231
8	X-RAY DIFFRACTION	8	A	232 - 258
9	X-RAY DIFFRACTION	9	B	-2 - 57
10	X-RAY DIFFRACTION	10	B	58 - 65
11	X-RAY DIFFRACTION	11	B	66 - 158
12	X-RAY DIFFRACTION	12	B	159 - 178
13	X-RAY DIFFRACTION	13	B	186 - 192
14	X-RAY DIFFRACTION	14	B	193 - 214
15	X-RAY DIFFRACTION	15	B	215 - 224
16	X-RAY DIFFRACTION	16	B	225 - 258
17	X-RAY DIFFRACTION	17	C	1 - 59
18	X-RAY DIFFRACTION	18	C	60 - 118
19	X-RAY DIFFRACTION	19	C	119 - 137
20	X-RAY DIFFRACTION	20	C	138 - 178
21	X-RAY DIFFRACTION	21	C	179 - 189
22	X-RAY DIFFRACTION	22	C	190 - 212
23	X-RAY DIFFRACTION	23	C	213 - 243
24	X-RAY DIFFRACTION	24	C	244 - 258
25	X-RAY DIFFRACTION	25	D	1 - 17
26	X-RAY DIFFRACTION	26	D	18 - 60
27	X-RAY DIFFRACTION	27	D	61 - 119
28	X-RAY DIFFRACTION	28	D	120 - 140
29	X-RAY DIFFRACTION	29	D	141 - 179
30	X-RAY DIFFRACTION	30	D	180 - 190
31	X-RAY DIFFRACTION	31	D	191 - 228
32	X-RAY DIFFRACTION	32	D	229 - 258
33	X-RAY DIFFRACTION	33	E	1 - 39
34	X-RAY DIFFRACTION	34	E	40 - 63
35	X-RAY DIFFRACTION	35	E	64 - 95
36	X-RAY DIFFRACTION	36	E	96 - 168
37	X-RAY DIFFRACTION	37	E	169 - 206
38	X-RAY DIFFRACTION	38	E	207 - 224
39	X-RAY DIFFRACTION	39	E	225 - 235
40	X-RAY DIFFRACTION	40	E	236 - 257
41	X-RAY DIFFRACTION	41	F	1 - 7
42	X-RAY DIFFRACTION	42	F	8 - 58
43	X-RAY DIFFRACTION	43	F	59 - 69
44	X-RAY DIFFRACTION	44	F	70 - 159
45	X-RAY DIFFRACTION	45	F	160 - 176
46	X-RAY DIFFRACTION	46	F	177 - 202
47	X-RAY DIFFRACTION	47	F	203 - 222
48	X-RAY DIFFRACTION	48	F	223 - 258
49	X-RAY DIFFRACTION	49	G	1 - 16
50	X-RAY DIFFRACTION	50	G	17 - 55
51	X-RAY DIFFRACTION	51	G	56 - 87
52	X-RAY DIFFRACTION	52	G	88 - 116
53	X-RAY DIFFRACTION	53	G	117 - 162
54	X-RAY DIFFRACTION	54	G	163 - 177
55	X-RAY DIFFRACTION	55	G	178 - 205
56	X-RAY DIFFRACTION	56	G	206 - 258
57	X-RAY DIFFRACTION	57	H	1 - 17
58	X-RAY DIFFRACTION	58	H	18 - 63
59	X-RAY DIFFRACTION	59	H	64 - 136
60	X-RAY DIFFRACTION	60	H	137 - 143
61	X-RAY DIFFRACTION	61	H	144 - 156
62	X-RAY DIFFRACTION	62	H	157 - 180
63	X-RAY DIFFRACTION	63	H	186 - 232
64	X-RAY DIFFRACTION	64	H	233 - 258
65	X-RAY DIFFRACTION	65	I	1 - 8
66	X-RAY DIFFRACTION	66	I	9 - 59
67	X-RAY DIFFRACTION	67	I	60 - 69
68	X-RAY DIFFRACTION	68	I	70 - 132
69	X-RAY DIFFRACTION	69	I	133 - 157
70	X-RAY DIFFRACTION	70	I	158 - 176
71	X-RAY DIFFRACTION	71	I	177 - 228
72	X-RAY DIFFRACTION	72	I	229 - 258
73	X-RAY DIFFRACTION	73	J	1 - 15
74	X-RAY DIFFRACTION	74	J	16 - 59
75	X-RAY DIFFRACTION	75	J	60 - 68
76	X-RAY DIFFRACTION	76	J	69 - 119
77	X-RAY DIFFRACTION	77	J	120 - 145
78	X-RAY DIFFRACTION	78	J	146 - 180
79	X-RAY DIFFRACTION	79	J	184 - 232
80	X-RAY DIFFRACTION	80	J	233 - 258