PDB-3lk4: Crystal structure of CapZ bound to the uncapping motif from CD2AP

Basic information

• Entry: Database: PDB / ID: 3lk4
• Title: Crystal structure of CapZ bound to the uncapping motif from CD2AP

Components

• CD2-associated protein
• F-actin-capping protein subunit alpha-1
• F-actin-capping protein subunit beta isoforms 1 and 2

• Keywords: PROTEIN BINDING / CapZ / CD2AP / actin filaments / uncapping / actin-filament regulators / protein-protein comple / Actin capping / Actin-binding / Cytoplasm / Cytoskeleton

Function / homology

Function:

Advanced glycosylation endproduct receptor signaling / negative regulation of filopodium assembly / negative regulation of small GTPase mediated signal transduction / slit diaphragm / F-actin capping protein complex / WASH complex / substrate-dependent cell migration, cell extension / sperm head-tail coupling apparatus / phosphatidylinositol 3-kinase regulatory subunit binding / cell junction assembly / barbed-end actin filament capping / regulation of lamellipodium assembly / podosome / Nephrin family interactions / clathrin binding / nuclear envelope lumen / filamentous actin / cell leading edge / cortical cytoskeleton / brush border / cell morphogenesis / ruffle / positive regulation of protein secretion / actin filament organization / trans-Golgi network membrane / neuromuscular junction / SH3 domain binding / synapse organization / Schaffer collateral - CA1 synapse / Z disc / structural constituent of cytoskeleton / actin filament binding / actin cytoskeleton organization / actin cytoskeleton / late endosome / cell migration / lamellipodium / growth cone / protein-containing complex assembly / vesicle / protein-macromolecule adaptor activity / postsynaptic density / cadherin binding / axon / cell division / dendrite / signal transduction / extracellular exosome / membrane / plasma membrane / cytosol / cytoplasm

Domain/homology:

F-actin capping protein, alpha/beta subunit, N-terminal domain / F-actin capping protein, alpha subunit / F-actin capping protein, beta subunit / CD2-associated protein, first SH3 domain / CD2-associated protein, second SH3 domain / CD2-associated protein, third SH3 domain / : / F-actin-capping protein subunit beta / F-actin capping protein, beta subunit, conserved site / F-actin-capping protein subunit beta, N-terminal domain / F-actin capping protein, beta subunit / F-actin capping protein beta subunit signature. / F-actin capping protein, alpha subunit, conserved site / F-actin capping protein alpha subunit signature 1. / F-actin capping protein alpha subunit signature 2. / F-actin-capping protein subunit alpha / F-actin-capping protein subunit alpha/beta / F-actin-capping protein subunit alpha/beta, domain 2 / F-actin capping protein, alpha subunit, domain 1 / F-actin capping protein alpha subunit / Ribosomal protein S3 C-terminal domain / Variant SH3 domain / Aspartate Aminotransferase, domain 1 / Methane Monooxygenase Hydroxylase; Chain G, domain 1 / SH3 domain / Src homology 3 domains / SH3-like domain superfamily / Src homology 3 (SH3) domain profile. / SH3 domain / Alpha-Beta Complex / Up-down Bundle / 2-Layer Sandwich / Mainly Alpha / Alpha Beta

Component:

F-actin-capping protein subunit alpha-1 / F-actin-capping protein subunit beta isoforms 1 and 2 / CD2-associated protein

• Biological species: Gallus gallus (chicken); homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.99 Å
• Authors: Hernandez-Valladares, M. / Kim, T. / Kannan, B. / Tung, A. / Cooper, J.A. / Robinson, R.C.
• Citation: Journal: Nat.Struct.Mol.Biol. / Year: 2010; Title: Structural characterization of a capping protein interaction motif defines a family of actin filament regulators.; Authors: Hernandez-Valladares, M. / Kim, T. / Kannan, B. / Tung, A. / Aguda, A.H. / Larsson, M. / Cooper, J.A. / Robinson, R.C.

History

Deposition	Jan 27, 2010	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Apr 7, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Dec 18, 2019	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3	Nov 1, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: F-actin-capping protein subunit alpha-1

B: F-actin-capping protein subunit beta isoforms 1 and 2

C: CD2-associated protein

D: F-actin-capping protein subunit alpha-1

E: F-actin-capping protein subunit beta isoforms 1 and 2

F: CD2-associated protein

G: F-actin-capping protein subunit alpha-1

H: F-actin-capping protein subunit beta isoforms 1 and 2

I: CD2-associated protein

J: F-actin-capping protein subunit alpha-1

K: F-actin-capping protein subunit beta isoforms 1 and 2

L: CD2-associated protein

M: F-actin-capping protein subunit alpha-1

N: F-actin-capping protein subunit beta isoforms 1 and 2

O: CD2-associated protein

P: F-actin-capping protein subunit alpha-1

Q: F-actin-capping protein subunit beta isoforms 1 and 2

R: CD2-associated protein

S: F-actin-capping protein subunit alpha-1

T: F-actin-capping protein subunit beta isoforms 1 and 2

U: CD2-associated protein

V: F-actin-capping protein subunit alpha-1

W: F-actin-capping protein subunit beta isoforms 1 and 2

X: CD2-associated protein

Y: F-actin-capping protein subunit alpha-1

Z: F-actin-capping protein subunit beta isoforms 1 and 2

0: CD2-associated protein

1: F-actin-capping protein subunit alpha-1

2: F-actin-capping protein subunit beta isoforms 1 and 2

3: CD2-associated protein

4: F-actin-capping protein subunit alpha-1

5: F-actin-capping protein subunit beta isoforms 1 and 2

6: CD2-associated protein

7: F-actin-capping protein subunit alpha-1

8: F-actin-capping protein subunit beta isoforms 1 and 2

9: CD2-associated protein

Summary:

• 812 kDa, 36 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	811,559	36
Polymers	811,559	36
Non-polymers	0	0
Water	52,244	2900

1

A: F-actin-capping protein subunit alpha-1

B: F-actin-capping protein subunit beta isoforms 1 and 2

C: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10590 Å2
ΔGint	-55 kcal/mol
Surface area	23070 Å2
Method	PISA

2

D: F-actin-capping protein subunit alpha-1

E: F-actin-capping protein subunit beta isoforms 1 and 2

F: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10600 Å2
ΔGint	-56 kcal/mol
Surface area	23020 Å2
Method	PISA

3

G: F-actin-capping protein subunit alpha-1

H: F-actin-capping protein subunit beta isoforms 1 and 2

I: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10570 Å2
ΔGint	-56 kcal/mol
Surface area	23130 Å2
Method	PISA

4

J: F-actin-capping protein subunit alpha-1

K: F-actin-capping protein subunit beta isoforms 1 and 2

L: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10580 Å2
ΔGint	-55 kcal/mol
Surface area	23040 Å2
Method	PISA

5

M: F-actin-capping protein subunit alpha-1

N: F-actin-capping protein subunit beta isoforms 1 and 2

O: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10570 Å2
ΔGint	-56 kcal/mol
Surface area	23110 Å2
Method	PISA

6

P: F-actin-capping protein subunit alpha-1

Q: F-actin-capping protein subunit beta isoforms 1 and 2

R: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10580 Å2
ΔGint	-55 kcal/mol
Surface area	23090 Å2
Method	PISA

7

S: F-actin-capping protein subunit alpha-1

T: F-actin-capping protein subunit beta isoforms 1 and 2

U: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10590 Å2
ΔGint	-55 kcal/mol
Surface area	23000 Å2
Method	PISA

8

V: F-actin-capping protein subunit alpha-1

W: F-actin-capping protein subunit beta isoforms 1 and 2

X: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10580 Å2
ΔGint	-55 kcal/mol
Surface area	23120 Å2
Method	PISA

9

Y: F-actin-capping protein subunit alpha-1

Z: F-actin-capping protein subunit beta isoforms 1 and 2

0: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10600 Å2
ΔGint	-56 kcal/mol
Surface area	23160 Å2
Method	PISA

10

1: F-actin-capping protein subunit alpha-1

2: F-actin-capping protein subunit beta isoforms 1 and 2

3: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10600 Å2
ΔGint	-56 kcal/mol
Surface area	23080 Å2
Method	PISA

11

4: F-actin-capping protein subunit alpha-1

5: F-actin-capping protein subunit beta isoforms 1 and 2

6: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10590 Å2
ΔGint	-56 kcal/mol
Surface area	23010 Å2
Method	PISA

12

7: F-actin-capping protein subunit alpha-1

8: F-actin-capping protein subunit beta isoforms 1 and 2

9: CD2-associated protein

Summary:

• defined by author&software
• 67.6 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	67,630	3
Polymers	67,630	3
Non-polymers	0	0
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	10580 Å2
ΔGint	-54 kcal/mol
Surface area	23120 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	59.728, 142.341, 192.999
Angle α, β, γ (deg.)	90.00, 89.99, 90.00
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1
9	1
10	1
11	1
12	1
1	2
2	2
3	2
4	2
5	2
6	2
7	2
8	2
9	2
10	2
11	2
12	2
1	3
2	3
3	3
4	3
5	3
6	3
7	3
8	3
9	3
10	3
11	3
12	3

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and resid 8:276
2	1	1	chain D and resid 8:276
3	1	1	chain G and resid 8:276
4	1	1	chain J and resid 8:276
5	1	1	chain M and resid 8:276
6	1	1	chain P and resid 8:276
7	1	1	chain S and resid 8:276
8	1	1	chain V and resid 8:276
9	1	1	chain Y and resid 8:276
10	1	1	chain 1 and resid 8:276
11	1	1	chain 4 and resid 8:276
12	1	1	chain 7 and resid 8:276
1	1	2	chain B and resid 4:244
2	1	2	chain E and resid 4:244
3	1	2	chain H and resid 4:244
4	1	2	chain K and resid 4:244
5	1	2	chain N and resid 4:244
6	1	2	chain Q and resid 4:244
7	1	2	chain T and resid 4:244
8	1	2	chain W and resid 4:244
9	1	2	chain Z and resid 4:244
10	1	2	chain 2 and resid 4:244
11	1	2	chain 5 and resid 4:244
12	1	2	chain 8 and resid 4:244
1	1	3	chain C and resid 475:503
2	1	3	chain F and resid 475:503
3	1	3	chain I and resid 475:503
4	1	3	chain L and resid 475:503
5	1	3	chain O and resid 475:503
6	1	3	chain R and resid 475:503
7	1	3	chain U and resid 475:503
8	1	3	chain X and resid 475:503
9	1	3	chain 0 and resid 475:503
10	1	3	chain 3 and resid 475:503
11	1	3	chain 6 and resid 475:503
12	1	3	chain 9 and resid 475:503

NCS ensembles :

ID
1
2
3

Components

#1: Protein

A D G J M P S V Y 1 4 7
F-actin-capping protein subunit alpha-1 / CapZ 36/32 / Beta-actinin subunit I

Details:

Mass: 33001.789 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Gallus gallus (chicken) / Gene: CAPZA1 / Plasmid: pET3d / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 Star (DE3) / References: UniProt: P13127

#2: Protein

B E H K N Q T W Z 2 5 8
F-actin-capping protein subunit beta isoforms 1 and 2 / CapZ B1 and B2 / CapZ 36/32 / Beta-actinin subunit II

Details:

Mass: 31403.449 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Gallus gallus (chicken) / Gene: CAPZA1, CAPZB / Plasmid: pET3d / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 Star (DE3) / References: UniProt: P14315

#3: Protein/peptide

C F I L O R U X 0 3 6 9
CD2-associated protein / Cas ligand with multiple SH3 domains / Adapter protein CMS

Details:

Mass: 3224.673 Da / Num. of mol.: 12 / Source method: obtained synthetically / Details: peptide synthesis / Source: (synth.) homo sapiens (human) / References: UniProt: Q9Y5K6

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 2900 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.02 ų/Da / Density % sol: 39.16 %
• Crystal grow: Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 ; Details: 30% PEG 400, 0.1M MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Data collection

• Diffraction: Mean temperature: 105 K
• Diffraction source: Source: SYNCHROTRON / Site: NSRRC / Beamline: BL13B1
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 14, 2008 / Details: phosphor screen, fiber-optic taper, CCD chip
• Radiation: Monochromator: double-crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Relative weight: 1
• Reflection: Resolution: 1.99→20 Å / Num. obs: 358158 / % possible obs: 82.6 % / Redundancy: 3.2 % / R_merge(I) obs: 0.054 / R_sym value: 0.054 / Net I/σ(I): 24.7
• Reflection shell: Resolution: 2→2.1 Å / Redundancy: 3.3 % / R_merge(I) obs: 0.418 / Mean I/σ(I) obs: 3.3 / Num. unique all: 16631 / R_sym value: 0.418 / % possible all: 76.8

Processing

Software

Name	Version	Classification
HKL-2000		data collection
MOLREP		phasing
PHENIX	(phenix.refine: 1.5_2)	refinement
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3LK2

3lk2

Resolution: 1.99→19.984 Å / SU ML: 0.3 / Isotropic thermal model: RANDOM / Cross valid method: THROUGHOUT / σ(F): 1.96 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2722	18001	5.03 %
Rwork	0.2253	-	-
obs	0.2277	358158	82.25 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 45.913 Ų / k_sol: 0.32 e/ų

Displacement parameters

B_iso mean: 49.4 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-2.1232 Å2	0.3329 Å2	-0.8627 Å2
2-	-	2.3544 Å2	-0.7957 Å2
3-	-	-	-4.8098 Å2

Refinement step

Cycle: LAST / Resolution: 1.99→19.984 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	51470	0	0	2900	54370

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	52442
X-RAY DIFFRACTION	f_angle_d	1.02	70986
X-RAY DIFFRACTION	f_dihedral_angle_d	19.012	19408
X-RAY DIFFRACTION	f_chiral_restr	0.073	7743
X-RAY DIFFRACTION	f_plane_restr	0.004	9325

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	2185	X-RAY DIFFRACTION	POSITIONAL
1	2	D	2185	X-RAY DIFFRACTION	POSITIONAL	0.033
1	3	G	2185	X-RAY DIFFRACTION	POSITIONAL	0.041
1	4	J	2185	X-RAY DIFFRACTION	POSITIONAL	0.036
1	5	M	2185	X-RAY DIFFRACTION	POSITIONAL	0.043
1	6	P	2185	X-RAY DIFFRACTION	POSITIONAL	0.026
1	7	S	2185	X-RAY DIFFRACTION	POSITIONAL	0.038
1	8	V	2185	X-RAY DIFFRACTION	POSITIONAL	0.043
1	9	Y	2185	X-RAY DIFFRACTION	POSITIONAL	0.022
1	10	1	2185	X-RAY DIFFRACTION	POSITIONAL	0.022
1	11	4	2185	X-RAY DIFFRACTION	POSITIONAL	0.037
1	12	7	2185	X-RAY DIFFRACTION	POSITIONAL	0.042
2	1	B	1864	X-RAY DIFFRACTION	POSITIONAL
2	2	E	1864	X-RAY DIFFRACTION	POSITIONAL	0.032
2	3	H	1864	X-RAY DIFFRACTION	POSITIONAL	0.049
2	4	K	1864	X-RAY DIFFRACTION	POSITIONAL	0.035
2	5	N	1864	X-RAY DIFFRACTION	POSITIONAL	0.05
2	6	Q	1864	X-RAY DIFFRACTION	POSITIONAL	0.024
2	7	T	1864	X-RAY DIFFRACTION	POSITIONAL	0.033
2	8	W	1864	X-RAY DIFFRACTION	POSITIONAL	0.05
2	9	Z	1864	X-RAY DIFFRACTION	POSITIONAL	0.024
2	10	2	1864	X-RAY DIFFRACTION	POSITIONAL	0.024
2	11	5	1864	X-RAY DIFFRACTION	POSITIONAL	0.034
2	12	8	1864	X-RAY DIFFRACTION	POSITIONAL	0.049
3	1	C	225	X-RAY DIFFRACTION	POSITIONAL
3	2	F	225	X-RAY DIFFRACTION	POSITIONAL	0.022
3	3	I	225	X-RAY DIFFRACTION	POSITIONAL	0.03
3	4	L	225	X-RAY DIFFRACTION	POSITIONAL	0.023
3	5	O	225	X-RAY DIFFRACTION	POSITIONAL	0.028
3	6	R	225	X-RAY DIFFRACTION	POSITIONAL	0.015
3	7	U	225	X-RAY DIFFRACTION	POSITIONAL	0.022
3	8	X	225	X-RAY DIFFRACTION	POSITIONAL	0.029
3	9	0	225	X-RAY DIFFRACTION	POSITIONAL	0.017
3	10	3	225	X-RAY DIFFRACTION	POSITIONAL	0.013
3	11	6	225	X-RAY DIFFRACTION	POSITIONAL	0.024
3	12	9	225	X-RAY DIFFRACTION	POSITIONAL	0.029

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	% reflection obs (%)
1.9902-2.0612	0.335	1609	0.283	31164	75
2.0612-2.1437	0.3222	1660	0.2659	31454	76
2.1437-2.2411	0.3306	1637	0.2727	31540	76
2.2411-2.3591	0.3166	1763	0.2592	32004	78
2.3591-2.5066	0.3162	1767	0.252	33560	81
2.5066-2.6997	0.3041	1862	0.2455	35028	85
2.6997-2.9706	0.29	1972	0.2416	36619	89
2.9706-3.3987	0.2879	1938	0.2359	37025	90
3.3987-4.2751	0.2374	1855	0.2006	35516	86
4.2751-19.9848	0.2061	1938	0.1735	36247	88

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	0.3788	-0.2208	0.4087	2.4473	-0.5123	0.6558	-0.0171	0.1497	-0.1928	0.6065	0.1343	0.1288	-0.0439	-0.4107	0.0485	-0.087	0.0432	-0.0039	0.2296	0.0429	0.1709	-13.2475	99.5705	107.3952
2	1.1923	1.4572	-0.5314	3.2879	0.3448	0.6249	-0.7753	0.303	-0.8872	-1.9484	0.0334	-0.2533	0.1728	-0.8729	-1.0063	-0.0496	0.2032	-0.9172	0.4763	-0.0553	-0.5308	-21.7707	87.6253	86.2054
3	1.2549	0.0934	0.1064	1.7717	1.3754	0.823	-0.074	0.2254	-0.1184	-0.8673	-0.026	0.1546	-0.4021	-0.0778	-0.0615	0.5974	-0.009	-0.1352	0.1763	-0.0098	0.1458	-5.1595	84.3539	84.1928
4	0.4166	-0.3091	-0.2188	0.5683	0.0763	0.1333	-0.5303	0.1396	0.1369	0.4262	0.0907	-0.6431	-0.3177	-0.0705	-0.012	0.2318	0.0949	-0.1266	0.2553	-0.0896	0.3981	24.0168	78.3442	110.9537
5	0.1496	-0.0919	0.1254	0.1454	-0.1414	0.0896	-0.21	-0.0158	-0.0442	0.5631	-0.0039	-0.4423	-0.2242	0.3342	0.0002	0.2325	0.0412	-0.0707	0.2314	0.0364	0.1984	-3.9052	93.524	110.7678
6	0.4722	0.744	0.0459	1.0414	0.1816	0.084	-0.5413	-0.333	0.56	0.5652	0.4001	-0.5268	-0.1073	0.0207	-0.0001	0.4157	0.1728	-0.3016	0.3221	-0.1803	0.4835	14.0434	102.4211	118.8675
7	0.5928	0.5162	-0.3102	1.0906	-0.3069	1.746	-0.1941	-0.1196	0.1117	0.3482	0.0647	-0.5485	-1.0357	-0.1434	0.0261	0.2851	0.134	-0.2202	0.1733	-0.1011	0.3416	20.9023	90.1567	118.7683
8	1.9885	-0.3112	0.5347	2.6711	0.4165	0.2427	-0.2707	-0.2629	0.0182	0.245	0.135	-0.1782	0.0797	-0.1452	-0.065	0.1648	0.0948	-0.0814	0.2013	-0.0108	0.1842	11.8145	82.5195	112.3659
9	0.0911	-0.0384	0.1814	0.0263	-0.1184	0.485	0.0057	0.0477	-0.1414	-0.0663	-0.0212	0.0598	0.2373	-0.0554	0.0056	0.1926	0.1982	0.0822	0.4095	-0.1637	0.6583	-25.1117	93.1965	108.7835
10	0.0392	0.0236	-0.083	0.0147	-0.0336	0.1873	-0.556	-0.153	0.0802	0.298	0.7554	0.0514	-0.2838	-0.7058	0.0002	0.5308	0.192	-0.1695	0.4548	0.0021	0.2442	0.6247	94.5541	121.3905
11	0.261	0.2124	-0.0149	0.1727	-0.1405	0.3636	0.0641	0.1983	-0.1028	0.0279	-0.0475	0.1129	-0.4607	-0.3709	-0	0.2517	0.1369	-0.0083	0.3576	0.0073	0.1863	-13.3652	99.4669	43.1424
12	1.444	0.0104	0.3074	0.6558	-0.1114	0.8932	-0.0989	-0.2779	-0.0077	-0.2178	0.1718	-0.0253	-0.2191	-0.3604	-0.0102	0.2817	0.0446	-0.0991	0.2604	0.0212	0.1013	-22.0575	87.5147	22.039
13	1.1271	0.528	0.5537	1.3688	0.4933	0.1278	-0.1763	0.1663	0.0268	-0.3777	0.2329	-0.0937	-0.0807	0.1617	0.0115	0.4483	-0.0823	-0.043	0.1912	0.0406	0.1171	-5.4606	84.3173	19.8627
14	0.1451	0.0735	0.0032	0.1971	-0.073	0.0291	0.0225	0.333	-0.3631	0.241	0.1087	-0.1603	0.0158	0.2321	0	0.3829	0.0475	-0.0571	0.2462	-0.118	0.2941	24.0146	78.383	46.3265
15	0.0177	-0.0323	0.045	0.1077	-0.1123	0.0811	-0.075	0.0714	0.0771	0.8679	-0.1641	-0.4329	-0.5645	-0.0202	0	0.508	0.0197	-0.0625	0.2524	0.0412	0.1802	-3.9076	93.4929	46.399
16	0.5526	0.7577	0.3004	0.4669	0.2456	0.1601	-0.1937	-0.0015	0.1769	-0.373	0.0573	-0.0138	-0.1295	-0.1972	-0.0005	0.3685	0.0974	-0.0839	0.1731	-0.0615	0.1966	14.0705	102.475	54.3043
17	0.5116	0.4381	-0.0092	0.6327	0.1305	0.088	-0.1149	0.078	-0.0287	0.0293	0.1122	-0.1533	-0.2341	-0.0567	0	0.3368	0.0896	-0.0808	0.1422	-0.0444	0.2536	20.9546	90.2141	54.2041
18	0.8642	0.1055	0.757	0.9371	0.2055	0.2791	-0.0618	0.042	-0.1398	-0.0001	0.1104	-0.0394	0.226	-0.1178	-0.0017	0.3555	0.0472	-0.0708	0.1649	-0.0071	0.1658	11.8328	82.5288	47.9203
19	0.0022	-0.0035	0.0003	0.0005	-0.0008	0.0005	0.2641	0.2327	-0.1528	-0.0861	0.2663	-0.018	0.3224	-0.0158	0.0012	0.7093	0.1449	0.0643	0.4939	-0.0813	0.5929	-25.0954	93.031	44.6476
20	0.0656	0.0294	0.0651	-0.0105	-0.0462	0.0916	-0.3983	-0.1193	0.1016	-0.4016	0.3438	0.0197	-0.4418	-0.5654	0.0001	0.576	0.0579	-0.1356	0.3519	-0.0221	0.192	0.7564	94.6157	56.9873
21	0.327	0.1871	0.0544	0.0918	0.1122	-0.035	-0.0422	-0.01	0.0579	-0.246	0.1245	0.1471	0.1147	-0.1606	0	0.3512	0.019	0.0395	0.1644	0.0292	0.1581	-11.8873	99.4932	171.5593
22	0.8338	0.4842	-0.3367	0.2663	-0.2166	1.2134	-0.0245	0.1864	-0.1657	-0.0637	-0.1452	0.2347	-0.1039	-1.0085	-0.0047	0.1978	0.1115	-0.0276	0.5695	-0.0656	0.147	-20.4089	87.5202	150.3612
23	0.9231	-0.0925	-0.2696	0.357	0.7552	0.9973	0.0309	0.1873	-0.1181	0.0017	-0.0514	0.0024	-0.0228	-0.1838	0.004	0.1943	0.0377	-0.0065	0.1578	-0.0145	0.1103	-3.7917	84.3175	148.3158
24	0.3098	-0.1385	-0.2371	0.3951	0.2223	0.1563	0.0671	0.1808	-0.3459	-0.142	0.1654	-0.1512	-0.0944	0.0338	0.0001	0.2581	0.0712	-0.0499	0.2358	-0.0666	0.3104	25.4784	78.411	175.0283
25	0.1391	-0.1286	0.1189	0.1542	-0.1675	0.0937	0.1834	-0.2227	-0.2712	0.7208	-0.1318	-0.2873	-0.0985	-0.1933	-0.0002	0.3906	-0.0012	0.0147	0.2272	0.0331	0.1808	-2.3694	93.585	174.7645
26	0.5936	0.3319	0.5711	-0.0505	0.2167	0.2702	-0.2193	-0.0603	0.21	-0.087	0.0582	-0.0014	-0.129	-0.1538	0	0.2124	0.0445	-0.0283	0.1165	-0.0184	0.2098	15.5445	102.5457	182.8166
27	0.6546	0.2526	-0.0545	0.6664	-0.037	0.365	-0.0633	-0.0051	-0.1356	-0.0192	-0.0163	-0.1242	-0.2604	-0.0858	-0.0242	0.0899	0.0635	0.0001	0.0865	-0.0023	0.1339	22.3969	90.2686	182.7944
28	0.8785	0.1237	0.6764	0.1745	0.3312	0.4325	0.0616	-0.0292	-0.1824	0.0285	0.079	0.0099	0.1747	-0.2296	-0.0051	0.2486	0.0622	-0.0117	0.1519	0.0042	0.1613	13.298	82.5943	176.4464
29	-0.001	-0.0008	-0.003	0.0045	-0.0125	0.0068	0.0608	-0.0202	-0.2231	-0.21	0.2256	0.1982	-0.0346	-0.0431	0.0003	0.6263	0.0717	0.0438	0.216	-0.0035	0.5817	-23.6512	93.1539	173.0252
30	0.1841	0.002	0.0571	0.0619	-0.2156	0.2172	-0.115	-0.2643	0.1838	0.2979	0.1522	0.3187	-0.2549	-0.8004	-0.0001	0.2891	0.0251	0.0328	0.4077	0.0704	0.327	2.1311	94.748	185.4965
31	0.4349	-0.1304	0.6072	0.0839	-0.0575	2.9899	0.1138	-0.2527	0.0848	0.1197	-0.078	0.1759	0.9489	-0.3593	0.0974	0.1801	-0.152	0.0839	0.3396	0.0127	0.1834	16.5102	42.6795	85.2167
32	1.2724	-0.1417	-0.0532	0.4001	-0.3996	1.0485	-0.1145	0.2306	0.0145	0.0601	0.1254	-0.0212	0.1655	-0.446	-0.0491	0.2874	-0.048	0.1368	0.314	0.0068	0.1713	7.8199	54.6248	106.3226
33	1.1699	-0.7421	-0.3493	1.3113	0.7275	0.2428	-0.1741	-0.0972	0.0082	0.2666	0.2262	-0.0363	0.1502	0.1431	-0.0008	0.3587	0.0628	0.088	0.1775	0.0189	0.1118	24.4158	57.8298	108.495
34	0.2246	0.0918	-0.0426	0.1919	0.0971	0.0266	-0.0247	-0.5807	0.2928	-0.086	0.2191	-0.2451	0.0346	0.4427	0.0009	0.3129	-0.0815	0.1487	0.2987	-0.1163	0.3427	53.8793	63.7816	82.0262
35	0.1183	0.0719	-0.0489	0.1216	-0.12	0.0549	0.0178	-0.146	0.1098	-0.9754	-0.18	-0.5361	0.5227	-0.0418	0.0001	0.5698	-0.0268	0.1326	0.2405	0.0348	0.2266	25.977	48.6428	81.9641
36	0.8249	-0.7755	-0.1985	0.2004	0.3086	0.3129	-0.174	0.0575	-0.2534	0.2543	0.0596	-0.0333	0.1419	-0.2279	0.0008	0.3193	-0.1006	0.1493	0.1363	-0.0608	0.1959	43.954	39.6674	74.0578
37	0.6491	-0.284	0.0588	0.8964	0.0343	0.1285	-0.1309	-0.0997	0.1312	-0.1036	0.0313	-0.2638	0.2784	-0.0117	0.0001	0.3654	-0.0846	0.1391	0.115	-0.0565	0.2377	50.8295	51.9335	74.1456
38	1.2046	-0.2492	-0.4497	0.6743	0.323	0.2709	-0.0696	-0.0683	0.0988	-0.0655	0.1035	-0.0534	-0.1134	0.0113	-0.0005	0.3075	-0.0539	0.1182	0.1614	-0.0144	0.1961	41.7058	59.6156	80.4312
39	0.0057	0.0028	0.0079	0.0006	0.0007	0.001	0.3704	-0.3599	0.0579	-0.0295	0.2915	-0.0292	-0.406	-0.1344	0.0014	0.6977	-0.1715	0.0689	0.4988	-0.0733	0.4695	4.7403	49.1223	83.6936
40	0.0247	-0.0489	0.0218	0.0064	-0.0655	0.1695	-0.4987	0.1659	0.146	0.4054	0.4581	-0.1501	0.522	-0.727	0.0001	0.5085	-0.0573	0.1347	0.3295	0.017	0.2499	30.6005	47.5384	71.3752
41	0.2344	-0.1209	0.024	0.0777	0.0351	-0.0229	-0.0192	-0.0171	-0.0873	0.3268	0.0647	0.0888	-0.1166	-0.2012	0	0.2828	-0.0267	-0.0122	0.157	0.0198	0.1397	18.0116	42.6661	149.7932
42	0.8099	-0.6256	0.197	0.3233	-0.196	1.2242	0.0003	-0.1541	0.0541	0.2352	-0.1074	0.238	0.1	-1.0009	-0.0051	0.2288	-0.0828	0.0902	0.5667	-0.0664	0.1645	9.4739	54.6285	170.9885
43	1.0224	-0.1895	0.1005	0.4967	0.6667	0.8916	-0.0212	-0.1706	0.0861	0.0253	-0.015	-0.0303	0.0786	-0.0906	-0.0001	0.2092	-0.0401	0.05	0.1229	-0.0095	0.0815	26.0885	57.8511	173.0332
44	0.183	0.185	0.0919	0.4352	0.2886	0.1479	0.0513	-0.2374	0.227	-0.0055	0.0851	-0.1355	0.0306	0.1277	0.0001	0.2619	-0.0538	0.0801	0.2231	-0.0531	0.2915	55.3477	63.7852	146.3178
45	0.1979	-0.097	0.014	0.2966	-0.245	0.096	0.04	-0.0388	0.3487	-0.6485	-0.2153	-0.3008	0.3237	-0.0582	-0.0032	0.371	0.008	0.0306	0.1737	0.0355	0.1585	27.4883	48.5709	146.5917
46	0.6681	-0.2963	-0.3241	-0.1026	0.1522	0.1859	-0.1752	0.0667	-0.1121	0.025	0.071	0.0044	0.1662	-0.1832	-0	0.2604	-0.018	0.0737	0.1393	-0.0103	0.2489	45.4123	39.6161	138.5504
47	0.5189	-0.2317	-0.141	0.7333	-0.0971	0.3187	-0.0276	0.0287	0.0521	0.0225	0.041	-0.1785	0.2006	0.0074	0.0042	0.1756	-0.0344	0.0573	0.1257	0.0023	0.2047	52.2519	51.8964	138.5617
48	1.0827	-0.1333	-0.4925	0.5527	0.2284	0.2894	0.0778	0.0028	0.199	-0.0241	0.1019	-0.0089	-0.2094	-0.2099	-0.0001	0.2563	-0.0285	0.0502	0.1353	0.0038	0.1688	43.151	59.5708	144.9032
49	0.0009	-0.0038	0.0063	0.0065	-0.0174	0.0141	-0.0802	-0.0548	0.3015	0.0164	-0.0803	0.237	0.0372	0.103	-0.0005	0.4377	-0.0035	-0.0749	0.5092	-0.0286	0.6117	6.194	48.9965	148.3497
50	0.1005	0.0933	-0.1331	0.0169	-0.1257	0.1084	0.0062	0.1164	-0.2742	-0.2695	0.1412	0.3547	0.2317	-0.85	-0.0001	0.3536	0.0606	0.0281	0.3961	0.0376	0.3566	31.9667	47.4208	135.8581
51	0.3682	-0.0562	-0.2414	3.3189	-0.562	0.8874	0.0211	-0.2682	0.109	-0.6404	0.1411	0.1817	0.0446	-0.3587	0.1579	-0.1001	-0.036	0.0669	0.2579	0.0349	0.1783	16.616	42.57	20.9621
52	1.0561	-0.9529	0.4711	0.7783	0.2318	0.7837	-0.0927	-0.1548	0.052	0.9736	-0.2638	0.6944	0.5054	-0.7928	-0.2216	0.5597	-0.1949	0.4156	0.454	-0.1225	0.3187	8.1112	54.5049	42.165
53	1.2641	-0.2756	0.1032	1.9176	1.3345	0.7846	-0.0588	-0.2531	0.1065	0.8437	0.0008	0.1774	0.4852	0.0067	-0.0993	0.6231	0.0061	0.1948	0.1732	-0.0167	0.1345	24.7216	57.7878	44.1625
54	0.3947	0.3169	0.3017	0.5178	0.2121	0.1691	-0.4104	-0.211	-0.107	-0.2766	0.1639	-0.6761	0.2133	0.2504	-0.0009	0.2956	-0.0822	0.1854	0.2608	-0.1006	0.4376	53.8651	63.8219	17.3752
55	0.1272	0.0236	-0.1268	0.4619	-0.1498	0.1366	-0.2037	-0.1325	0.152	-0.8488	-0.0529	-0.6282	0.0877	0.1918	0.0059	0.3078	0.0007	0.1269	0.2607	0.0221	0.2436	25.9689	48.617	17.5881
56	0.5647	-0.908	0.0128	1.2156	-0.0298	0.3732	-0.6475	0.3311	-0.5188	-0.7017	0.4526	-0.5597	0.0674	-0.0283	0.0636	0.529	-0.23	0.4151	0.3147	-0.2082	0.4911	43.9104	39.7314	9.4716
57	0.7503	-0.3845	-0.0017	1.4338	-0.3842	0.1675	-0.4077	0.1987	-0.2357	-0.7103	0.0871	-0.6668	0.7439	-0.0943	-0.0374	0.4297	-0.1232	0.3034	0.2311	-0.1077	0.4226	50.7629	51.9993	9.5642
58	1.6484	0.1193	-0.4933	2.1823	0.5344	0.3775	-0.2604	0.2234	0.0069	-0.2182	0.1626	-0.1913	-0.0556	-0.0421	-0.1842	0.2309	-0.1004	0.1426	0.2304	-0.0136	0.191	41.6766	59.6313	15.9784
59	0.0015	-0.0006	0.0006	0.009	-0.0107	0.0017	-0.2665	-0.2538	0.0534	-0.0418	-0.2129	0.1708	-0.0112	-0.1471	-0.0008	0.3754	-0.0207	-0.2074	0.1806	-0.2655	0.9216	4.7592	48.9476	19.5467
60	0.0572	-0.0368	0.1085	-0.0088	-0.0449	0.3123	-0.5955	0.0562	0.015	-0.638	0.7999	0.165	0.2972	-0.6013	0.01	0.5856	-0.1823	0.177	0.2962	-0.0263	0.1954	30.5067	47.5794	6.9634
61	0.1535	-0.0664	0.1211	0.0691	0.0002	0.1988	-0.0803	-0.0635	-0.0207	0.1221	0.1624	-0.1336	-0.3877	0.2444	0	0.6864	-0.1347	-0.0299	0.3649	0.0098	0.1924	-0.3101	28.3033	-11.2834
62	1.1997	0.2346	0.2011	0.2951	0.4648	0.9206	-0.1257	0.2292	-0.0402	-0.0336	0.1604	0.0259	-0.1608	0.3499	-0	0.4237	-0.0316	-0.0879	0.2674	-0.0129	0.1302	8.3787	16.3523	9.8211
63	0.9444	-0.6184	0.4907	1.0338	-0.685	0.2111	-0.2161	-0.135	0.0255	0.2429	0.2116	0.072	-0.1431	-0.1182	0.0001	0.5778	0.0796	-0.0356	0.1983	-0.0192	0.1297	-8.2195	13.1483	11.9915
64	0.0407	-0.0717	0.1261	0.1587	-0.0514	0.0473	0.0009	-0.3799	-0.2835	-0.0374	0.1208	0.2705	0.1283	-0.1546	-0	0.4758	-0.0631	-0.0777	0.2557	0.1155	0.2716	-37.6807	7.2032	-14.4854
65	0.0457	0.0418	0.0777	0.1152	0.1373	0.0954	0.1121	0.0333	0.0731	-0.555	-0.1541	0.2196	-0.1354	-0.0408	0	0.7357	-0.0287	-0.0617	0.2876	-0.0286	0.2134	-9.7798	22.3307	-14.5424
66	0.6166	-0.8188	0.1669	0.3877	-0.2051	0.3847	-0.1561	0.0525	0.1653	0.3754	0.0862	-0.042	-0.1142	0.3699	0.0127	0.536	-0.0959	-0.083	0.1239	0.0865	0.1861	-27.7678	31.3045	-22.4409
67	0.6002	-0.2052	0.1865	0.711	-0.007	0.0923	-0.1507	-0.0819	-0.1334	-0.1003	-0.0051	0.1195	0.0097	0.1758	-0.0001	0.4881	-0.0699	-0.0824	0.0964	0.0647	0.2317	-34.6415	19.0402	-22.3434
68	1.1398	-0.1193	0.4976	0.8241	-0.1774	0.2525	-0.0772	-0.0388	-0.1014	-0.0463	0.0833	0.0734	0.3159	-0.0152	-0	0.5392	-0.0474	-0.0667	0.1254	0.0269	0.1728	-25.5138	11.3587	-16.0627
69	0.0046	0.0039	-0.0057	0.0004	-0.0004	0.0012	0.391	-0.4602	-0.0563	0.0482	0.4768	-0.027	0.134	0.1689	0.0017	0.942	-0.1448	-0.0274	0.4474	0.125	0.6633	11.4558	21.8225	-12.8496
70	0.0302	-0.0473	0.0179	0.0099	0.0869	0.127	-0.3255	0.1316	-0.128	0.3029	0.4438	0.052	-0.5394	0.959	0.0007	0.5842	-0.0169	-0.0708	0.3932	-0.0182	0.1668	-14.4156	23.4224	-25.1447
71	0.3107	-0.151	0.1719	0.6266	-0.0759	0.0002	0.0154	-0.0862	-0.0509	0.1864	-0.0451	-0.2114	-0.0397	0.2065	0.0267	0.0523	-0.0253	0.0387	0.1985	-0.0218	0.1664	-1.7702	28.3179	53.2957
72	1.0822	-0.8016	-0.5228	0.6361	0.2481	1.5412	0.0333	-0.0876	-0.1094	0.2258	-0.1172	-0.2094	-0.0934	1.0263	-0.0934	0.0658	-0.0945	-0.0685	0.5677	0.0438	0.1783	6.7721	16.3458	74.4861
73	0.943	-0.087	-0.0498	0.6146	-0.9851	1.0432	0.0028	-0.1268	-0.1379	0.1102	-0.0252	0.0371	-0.0781	0.0736	0.0115	0.1192	-0.0286	-0.0141	0.1862	0.0263	0.1476	-9.8424	13.1326	76.5376
74	0.4514	-0.0033	-0.2051	0.4552	-0.1104	0.0967	0.0432	-0.3743	-0.2793	0.0091	0.1032	0.167	0.0623	-0.2152	-0.0172	0.0546	-0.0459	-0.0547	0.2177	0.0851	0.2962	-39.1202	7.2144	49.8362
75	0.3242	-0.4225	-0.1605	1.4218	0.6317	0.22	0.2048	-0.1622	-0.4189	-0.805	-0.2156	0.3534	-0.4907	0.1373	0.0346	0.2025	0.0055	-0.0115	0.1883	-0.0419	0.1672	-11.2663	22.414	50.095
76	0.544	-0.2739	0.5785	-0.2163	-0.1876	0.5553	-0.1402	-0.0059	0.1602	0.0479	0.0521	-0.0211	-0.1225	0.2038	-0.0455	0.0961	-0.0372	-0.0311	0.1546	0.0256	0.2529	-29.1848	31.371	42.052
77	0.5931	-0.4252	-0.1694	0.4957	0.1872	1.6948	0.0284	-0.0741	-0.1435	0.0103	-0.0437	0.1465	-0.424	0.0546	-0.0434	0.0309	-0.0544	-0.0185	0.1517	0.0186	0.2083	-36.0312	19.0927	42.0637
78	0.8841	-0.172	0.868	0.4149	-0.547	0.5762	0.0573	0.0132	-0.2068	-0.0347	0.1021	-0.0234	0.1253	0.2389	-0.0391	0.0737	-0.0383	-0.0221	0.1678	0.0015	0.1852	-26.9293	11.4176	48.4064
79	0.0071	0.0017	-0.0076	-0.0026	0.0012	0.0114	-0.0878	-0.1359	-0.2077	0.2299	-0.0383	-0.2898	0.2781	-0.0335	-0.0004	0.2663	-0.024	0.085	0.3938	0.1048	0.6318	10.0043	21.9579	51.8446
80	0.1952	0.3071	0.4492	0.5114	0.8017	1.0104	-0.1244	0.1434	0.1519	-0.5164	0.2241	-0.3052	-0.3368	0.8884	0.0619	0.1106	0.0309	0.0489	0.5039	-0.0448	0.4101	-15.7659	23.5566	39.353
81	0.2088	0.0907	0.3241	0.2521	0.1012	0.3082	-0.1027	-0.0552	-0.0408	-0.3465	0.2403	-0.0521	0.383	0.056	-0	0.314	0.0139	0.0105	0.2156	-0.0291	0.1666	-0.4669	28.3775	-75.5417
82	0.9354	-0.7601	-0.5981	0.5256	-0.0986	0.8047	-0.1127	-0.0594	-0.1031	0.8938	-0.1372	-0.5115	-0.356	0.73	-0.1259	0.6687	-0.1642	-0.3636	0.4574	0.1184	0.2507	8.0532	16.4379	-54.3458
83	1.1878	-0.2713	-0.2008	1.5722	-1.0194	0.6674	-0.0693	-0.2493	-0.1183	0.6798	-0.0137	-0.1629	-0.4329	0.0314	-0.072	0.7387	0.0017	-0.1491	0.1505	0.03	0.1216	-8.5578	13.165	-52.3326
84	0.2418	0.1301	-0.1615	0.3588	-0.2105	0.1062	-0.4646	-0.1806	0.1102	-0.3988	0.2638	0.6425	-0.0441	0.0563	0	0.5359	-0.0908	-0.1638	0.2333	0.1328	0.4272	-37.7293	7.1462	-79.0954
85	0.019	-0.0128	-0.0097	0.1977	0.1725	0.0946	-0.1898	0.0495	-0.0602	-0.5429	-0.0909	0.4196	0.0263	-0.3487	0	0.5056	-0.0122	-0.0728	0.2501	-0.0248	0.2099	-9.8178	22.3336	-78.9117
86	0.6084	-0.8101	-0.0109	0.9617	-0.0351	0.2806	-0.6469	0.3363	0.4594	-0.6804	0.451	0.547	-0.0128	0.0358	0.009	0.7441	-0.2159	-0.3771	0.2802	0.2113	0.4859	-27.7665	31.2273	-87.01
87	0.3983	-0.4439	-0.129	0.6625	0.0551	0.1209	-0.3649	0.1785	0.1043	-0.6287	0.1507	0.5717	-0.398	0.1032	0.0001	0.6463	-0.1153	-0.2687	0.2308	0.1047	0.4374	-34.6238	18.9646	-86.9106
88	1.5933	0.2744	0.4025	2.162	-0.473	0.304	-0.3038	0.2042	-0.0137	-0.3109	0.2105	0.196	0.2231	0.0481	-0.0067	0.4521	-0.1121	-0.1099	0.1845	0.0285	0.1623	-25.5345	11.3269	-80.5069
89	0.6133	0.0214	1.1844	0.0189	0.059	2.3042	-0.4561	-0.2514	-0.6458	-0.6285	0.0424	-0.7564	0.3423	0.2687	0.2963	0.9147	-0.1231	0.1438	0.3991	0.2248	0.944	11.3849	21.9099	-76.9884
90	0.17	0.1818	-0.3839	0.7101	-0.3299	0.9412	-0.5735	-0.0065	0.0241	-0.5784	0.8275	-0.1272	-0.2296	0.7283	-0.1768	0.8964	-0.1898	-0.1678	0.3613	-0.0234	0.2119	-14.3707	23.3403	-89.5437
91	0.5539	0.2392	-0.4737	1.4133	-0.216	1.4279	-0.0075	0.0925	0.095	0.5152	0.228	-0.0221	-0.3928	0.2301	-0.1889	0.2835	0.0239	0.0411	0.175	-0.0343	0.1584	29.4375	-28.5995	10.9055
92	1.0007	0.7557	0.6495	1.5611	-0.4927	1.0779	-0.0672	0.1975	0.0121	-0.9986	-0.2405	-0.6109	0.5393	0.863	0.1547	0.6453	0.2022	0.3922	0.5088	0.137	0.2824	37.9604	-16.6626	-10.2869
93	1.9687	0.2137	0.0298	2.3831	-1.2571	0.7647	-0.1061	0.4383	0.0135	-0.9255	0.0116	-0.1766	0.4757	0.0524	0.1155	0.7307	0.0033	0.1816	0.1527	0.0083	0.122	21.3507	-13.3872	-12.2987
94	0.938	-0.8778	0.7229	2.8146	0.1305	0.7546	-0.5752	0.0136	-0.2845	0.5655	0.2051	0.8282	0.2085	-0.1507	0.1254	0.4003	0.1207	0.1769	0.2592	0.1227	0.389	-7.8192	-7.3627	14.4656
95	2.1163	-0.7511	-0.0785	1.201	0.2864	0.0439	-0.2655	-0.4558	-0.0921	0.673	0.1318	0.2005	0.0691	-0.3363	0.1191	0.4753	0.0426	0.1041	0.2134	-0.0057	0.1862	20.1014	-22.5468	14.2738
96	1.3392	0.4924	-0.3349	2.3379	-0.2747	0.3209	-0.7221	-0.4317	-0.6278	0.7604	0.5377	0.738	0.1604	-0.0628	0.1659	0.6298	0.1955	0.3952	0.3282	0.2112	0.4658	2.1571	-31.4327	22.3899
97	1.2574	-0.0829	-1.0637	3.8288	-0.8508	2.0724	-0.5411	-0.3211	-0.1551	0.6302	0.2458	0.6548	0.7582	0.0791	0.302	0.4139	0.157	0.2993	0.1654	0.1149	0.3261	-4.6939	-19.1651	22.2957
98	3.1593	-0.3643	-0.8134	3.2805	-0.509	0.7089	-0.3162	-0.3919	-0.003	0.2959	0.1946	0.1873	-0.09	0.1636	0.0618	0.3461	0.115	0.1235	0.1823	0.0328	0.1871	4.392	-11.5337	15.8806
99	2.1776	0.278	-1.1807	1.0714	-0.9234	1.2244	-0.5001	0.233	0.9726	0.7187	0.5288	0.1239	-0.1998	0.0699	-0.085	0.6366	0.2238	-0.0951	0.4726	0.2014	1.0071	41.3213	-22.2229	12.3091
100	0.1767	-0.2507	-0.096	1.0622	-0.2781	0.3342	-0.5807	-0.2482	-0.1324	0.8955	0.6237	-0.203	0.1732	0.5888	-0.1302	0.7884	0.2246	0.2092	0.3986	0.0422	0.2493	15.5827	-23.5661	24.9095
101	0.5365	0.364	-0.0649	0.1898	-0.0238	0.1647	-0.0144	0.0713	-0.0703	0.0552	0.0795	-0.0572	0.5119	0.1718	-0.0512	0.8215	0.1356	0.0851	0.3815	0.0139	0.2278	29.4966	-28.5147	-53.3602
102	1.6997	-0.3273	-0.6851	0.7132	0.1566	1.3187	-0.1411	-0.3539	0.0227	-0.1106	0.1048	-0.0045	0.3612	0.4303	0.0665	0.4779	0.0468	0.1535	0.2498	-0.0113	0.1249	38.1988	-16.561	-74.4602
103	1.8994	0.8428	-0.5254	2.1531	-0.4105	0.1929	-0.2177	0.2664	-0.0182	-0.4482	0.267	0.0675	0.1321	-0.1645	-0.0084	0.6627	-0.0711	0.0825	0.1806	-0.0209	0.1144	21.601	-13.3599	-76.6399
104	1.0229	0.9851	-0.6253	1.8837	-1.3984	1.1965	0.2539	0.4817	0.5172	0.2976	0.218	0.4234	-0.42	-0.2807	-0.4177	0.5224	0.1088	0.0902	0.1404	0.1127	0.272	-7.8788	-7.4191	-50.1786
105	0.3563	-0.3149	-0.6429	0.9182	0.3025	1.2947	0.1031	-0.1201	-0.0083	0.6632	-0.1876	0.2018	0.3772	0.1914	0.0689	0.834	0.0386	0.1248	0.2149	-0.0256	0.2261	20.0215	-22.5418	-50.1169
106	1.1487	0.9667	-0.4581	0.7323	-0.3249	0.4809	-0.2588	-0.0476	-0.3046	-0.3442	0.095	-0.0339	0.2232	0.2253	0.1409	0.5749	0.1066	0.1372	0.1709	0.0736	0.2028	2.0477	-31.5154	-42.2036
107	0.871	0.3857	-0.1572	1.6276	-1.2541	0.9534	-0.2404	0.0223	0.0747	-0.0577	0.1267	0.1462	0.1614	0.1233	0.0846	0.4417	0.0903	0.124	0.0769	0.0483	0.1909	-4.8264	-19.2522	-42.2948
108	1.9647	0.0883	-0.6367	1.2617	-0.0963	0.8921	-0.0457	-0.003	0.1227	-0.0671	0.1206	0.0782	-0.4166	0.1094	-0.1123	0.5347	0.0604	0.1057	0.0935	0.022	0.1593	4.2943	-11.5692	-48.5839
109	4.0986	2.0122	-0.3267	4.0701	0.073	7.8081	0.6286	0.6206	0.2755	0.227	0.506	0.3719	0.1127	0.8838	-0.6986	0.9086	0.2107	-0.05	0.581	0.0093	0.4681	41.2634	-22.1024	-51.8491
110	0.1512	-0.064	0.0487	0.3076	0.3556	0.7473	-0.2518	-0.1462	0.0452	-0.2053	0.3308	0.0391	0.3164	0.7256	0.0104	0.6102	0.043	0.1699	0.3391	-0.0238	0.1958	15.4091	-23.6617	-39.515
111	0.4152	0.5051	-0.1064	0.7394	-0.0032	0.506	0.0189	-0.0196	0.0506	-0.1007	0.0012	-0.2426	0.0333	0.2887	0.0552	0.0259	0.045	0.0002	0.207	-0.0202	0.1731	28.0886	-28.5098	75.0663
112	0.7307	0.3823	0.8588	0.663	-0.7989	3.6879	-0.0098	0.2433	0.1335	-0.2744	-0.2045	-0.3845	0.3901	1.2933	0.3924	0.0837	0.0999	0.1036	0.6095	0.0605	0.2072	36.6333	-16.5364	53.8769
113	0.9443	0.0602	0.1201	0.6204	-1.5026	2.549	-0.0141	0.1495	0.1131	-0.1083	-0.047	-0.0195	0.1503	0.217	0.0625	0.0906	0.0386	0.0558	0.1853	0.0123	0.1615	20.0187	-13.3227	51.8251
114	1.5049	-1.0199	0.1115	1.0299	-0.3789	0.4785	0.041	0.1513	0.2135	0.0077	0.0366	0.279	-0.0219	-0.2925	-0.1337	0.0478	0.0347	0.0606	0.2639	0.0375	0.333	-9.2614	-7.4097	78.5245
115	3.2398	1.2937	0.8131	4.638	2.4675	2.4228	0.2291	0.0262	0.3216	0.8617	-0.2098	0.3405	0.545	0.3201	-0.0061	0.1754	0.0046	0.0825	0.1695	-0.0098	0.1565	18.5992	-22.6024	78.2684
116	1.6039	0.4718	-1.1412	-0.1243	-0.4192	0.8211	-0.163	-0.1307	-0.1303	-0.0909	0.0534	-0.0568	0.0916	0.2137	0.0885	0.0913	0.0383	0.0637	0.1235	0.0174	0.2284	0.6836	-31.5602	86.3136
117	2.4515	-0.749	-0.8401	1.1792	0.663	0.6325	0.2584	0.0462	-0.0226	0.8431	-0.1855	0.2851	1.2214	-0.1808	-0.6301	-0.567	0.1799	0.1793	0.0042	-0.0167	0.1663	-6.1644	-19.283	86.3003
118	1.0464	0.0553	-0.7049	0.7145	-0.3668	1.2312	0.0623	0.0052	0.2127	0.0299	0.1035	-0.0125	-0.1465	0.171	-0.2918	0.0626	0.0459	0.0563	0.1428	0.0053	0.1817	2.9333	-11.6077	79.952
119	0.8792	-1.3432	0.0754	3.6957	-0.0206	0.607	-0.545	-0.1311	0.4972	-0.2676	0.4842	-1.3486	-0.1472	0.234	-0.0013	0.1203	0.0358	-0.0259	0.452	0.0428	0.8511	39.878	-22.2001	76.527
120	0.7256	-0.5042	-0.2995	0.9419	0.3095	1.8948	-0.0536	-0.3174	0.0587	0.4446	0.0903	-0.4264	0.0314	0.8545	-0.0478	0.0419	0.0281	0.0124	0.415	-0.0267	0.2889	14.0905	-23.7678	88.9904

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 8:45)
2	X-RAY DIFFRACTION	2	(chain A and resid 46:148)
3	X-RAY DIFFRACTION	3	(chain A and resid 149:249)
4	X-RAY DIFFRACTION	4	(chain A and resid 250:276)
5	X-RAY DIFFRACTION	5	(chain B and resid 4:22)
6	X-RAY DIFFRACTION	6	(chain B and resid 23:98)
7	X-RAY DIFFRACTION	7	(chain B and resid 99:139)
8	X-RAY DIFFRACTION	8	(chain B and resid 140:244)
9	X-RAY DIFFRACTION	9	(chain C and resid 475:481)
10	X-RAY DIFFRACTION	10	(chain C and resid 482:505)
11	X-RAY DIFFRACTION	11	(chain D and resid 8:45)
12	X-RAY DIFFRACTION	12	(chain D and resid 46:148)
13	X-RAY DIFFRACTION	13	(chain D and resid 149:249)
14	X-RAY DIFFRACTION	14	(chain D and resid 250:276)
15	X-RAY DIFFRACTION	15	(chain E and resid 4:22)
16	X-RAY DIFFRACTION	16	(chain E and resid 23:98)
17	X-RAY DIFFRACTION	17	(chain E and resid 99:139)
18	X-RAY DIFFRACTION	18	(chain E and resid 140:244)
19	X-RAY DIFFRACTION	19	(chain F and resid 475:481)
20	X-RAY DIFFRACTION	20	(chain F and resid 482:505)
21	X-RAY DIFFRACTION	21	(chain G and resid 8:45)
22	X-RAY DIFFRACTION	22	(chain G and resid 46:148)
23	X-RAY DIFFRACTION	23	(chain G and resid 149:249)
24	X-RAY DIFFRACTION	24	(chain G and resid 250:276)
25	X-RAY DIFFRACTION	25	(chain H and resid 4:22)
26	X-RAY DIFFRACTION	26	(chain H and resid 23:98)
27	X-RAY DIFFRACTION	27	(chain H and resid 99:139)
28	X-RAY DIFFRACTION	28	(chain H and resid 140:244)
29	X-RAY DIFFRACTION	29	(chain I and resid 475:481)
30	X-RAY DIFFRACTION	30	(chain I and resid 482:505)
31	X-RAY DIFFRACTION	31	(chain J and resid 8:45)
32	X-RAY DIFFRACTION	32	(chain J and resid 46:148)
33	X-RAY DIFFRACTION	33	(chain J and resid 149:249)
34	X-RAY DIFFRACTION	34	(chain J and resid 250:276)
35	X-RAY DIFFRACTION	35	(chain K and resid 4:22)
36	X-RAY DIFFRACTION	36	(chain K and resid 23:98)
37	X-RAY DIFFRACTION	37	(chain K and resid 99:139)
38	X-RAY DIFFRACTION	38	(chain K and resid 140:244)
39	X-RAY DIFFRACTION	39	(chain L and resid 475:481)
40	X-RAY DIFFRACTION	40	(chain L and resid 482:505)
41	X-RAY DIFFRACTION	41	(chain M and resid 8:45)
42	X-RAY DIFFRACTION	42	(chain M and resid 46:148)
43	X-RAY DIFFRACTION	43	(chain M and resid 149:249)
44	X-RAY DIFFRACTION	44	(chain M and resid 250:276)
45	X-RAY DIFFRACTION	45	(chain N and resid 4:22)
46	X-RAY DIFFRACTION	46	(chain N and resid 23:98)
47	X-RAY DIFFRACTION	47	(chain N and resid 99:139)
48	X-RAY DIFFRACTION	48	(chain N and resid 140:244)
49	X-RAY DIFFRACTION	49	(chain O and resid 475:481)
50	X-RAY DIFFRACTION	50	(chain O and resid 482:505)
51	X-RAY DIFFRACTION	51	(chain P and resid 8:45)
52	X-RAY DIFFRACTION	52	(chain P and resid 46:148)
53	X-RAY DIFFRACTION	53	(chain P and resid 149:249)
54	X-RAY DIFFRACTION	54	(chain P and resid 250:276)
55	X-RAY DIFFRACTION	55	(chain Q and resid 4:22)
56	X-RAY DIFFRACTION	56	(chain Q and resid 23:98)
57	X-RAY DIFFRACTION	57	(chain Q and resid 99:139)
58	X-RAY DIFFRACTION	58	(chain Q and resid 140:244)
59	X-RAY DIFFRACTION	59	(chain R and resid 475:481)
60	X-RAY DIFFRACTION	60	(chain R and resid 482:505)
61	X-RAY DIFFRACTION	61	(chain S and resid 8:45)
62	X-RAY DIFFRACTION	62	(chain S and resid 46:148)
63	X-RAY DIFFRACTION	63	(chain S and resid 149:249)
64	X-RAY DIFFRACTION	64	(chain S and resid 250:276)
65	X-RAY DIFFRACTION	65	(chain T and resid 4:22)
66	X-RAY DIFFRACTION	66	(chain T and resid 23:98)
67	X-RAY DIFFRACTION	67	(chain T and resid 99:139)
68	X-RAY DIFFRACTION	68	(chain T and resid 140:244)
69	X-RAY DIFFRACTION	69	(chain U and resid 475:481)
70	X-RAY DIFFRACTION	70	(chain U and resid 482:505)
71	X-RAY DIFFRACTION	71	(chain V and resid 8:45)
72	X-RAY DIFFRACTION	72	(chain V and resid 46:148)
73	X-RAY DIFFRACTION	73	(chain V and resid 149:249)
74	X-RAY DIFFRACTION	74	(chain V and resid 250:276)
75	X-RAY DIFFRACTION	75	(chain W and resid 4:22)
76	X-RAY DIFFRACTION	76	(chain W and resid 23:98)
77	X-RAY DIFFRACTION	77	(chain W and resid 99:139)
78	X-RAY DIFFRACTION	78	(chain W and resid 140:244)
79	X-RAY DIFFRACTION	79	(chain X and resid 475:481)
80	X-RAY DIFFRACTION	80	(chain X and resid 482:505)
81	X-RAY DIFFRACTION	81	(chain Y and resid 8:45)
82	X-RAY DIFFRACTION	82	(chain Y and resid 46:148)
83	X-RAY DIFFRACTION	83	(chain Y and resid 149:249)
84	X-RAY DIFFRACTION	84	(chain Y and resid 250:276)
85	X-RAY DIFFRACTION	85	(chain Z and resid 4:22)
86	X-RAY DIFFRACTION	86	(chain Z and resid 23:98)
87	X-RAY DIFFRACTION	87	(chain Z and resid 99:139)
88	X-RAY DIFFRACTION	88	(chain Z and resid 140:244)
89	X-RAY DIFFRACTION	89	(chain 0 and resid 475:481)
90	X-RAY DIFFRACTION	90	(chain 0 and resid 482:505)
91	X-RAY DIFFRACTION	91	(chain 1 and resid 8:45)
92	X-RAY DIFFRACTION	92	(chain 1 and resid 46:148)
93	X-RAY DIFFRACTION	93	(chain 1 and resid 149:249)
94	X-RAY DIFFRACTION	94	(chain 1 and resid 250:276)
95	X-RAY DIFFRACTION	95	(chain 2 and resid 4:22)
96	X-RAY DIFFRACTION	96	(chain 2 and resid 23:98)
97	X-RAY DIFFRACTION	97	(chain 2 and resid 99:139)
98	X-RAY DIFFRACTION	98	(chain 2 and resid 140:244)
99	X-RAY DIFFRACTION	99	(chain 3 and resid 475:481)
100	X-RAY DIFFRACTION	100	(chain 3 and resid 482:505)
101	X-RAY DIFFRACTION	101	(chain 4 and resid 8:45)
102	X-RAY DIFFRACTION	102	(chain 4 and resid 46:148)
103	X-RAY DIFFRACTION	103	(chain 4 and resid 149:249)
104	X-RAY DIFFRACTION	104	(chain 4 and resid 250:276)
105	X-RAY DIFFRACTION	105	(chain 5 and resid 4:22)
106	X-RAY DIFFRACTION	106	(chain 5 and resid 23:98)
107	X-RAY DIFFRACTION	107	(chain 5 and resid 99:139)
108	X-RAY DIFFRACTION	108	(chain 5 and resid 140:244)
109	X-RAY DIFFRACTION	109	(chain 6 and resid 475:481)
110	X-RAY DIFFRACTION	110	(chain 6 and resid 482:505)
111	X-RAY DIFFRACTION	111	(chain 7 and resid 8:45)
112	X-RAY DIFFRACTION	112	(chain 7 and resid 46:148)
113	X-RAY DIFFRACTION	113	(chain 7 and resid 149:249)
114	X-RAY DIFFRACTION	114	(chain 7 and resid 250:276)
115	X-RAY DIFFRACTION	115	(chain 8 and resid 4:22)
116	X-RAY DIFFRACTION	116	(chain 8 and resid 23:98)
117	X-RAY DIFFRACTION	117	(chain 8 and resid 99:139)
118	X-RAY DIFFRACTION	118	(chain 8 and resid 140:244)
119	X-RAY DIFFRACTION	119	(chain 9 and resid 475:481)
120	X-RAY DIFFRACTION	120	(chain 9 and resid 482:505)