PDB-4nyt: L-Ficolin Complexed to Phosphocholine

ID or keywords:

Entry

Database: PDB / ID: 4nyt

Title

L-Ficolin Complexed to Phosphocholine

Components

Ficolin-2

Keywords

IMMUNE SYSTEM / Soluble innate immune recognition / Extracellular

Function / homology

Function and homology information

mannan binding / recognition of apoptotic cell / Ficolins bind to repetitive carbohydrate structures on the target cell surface / Lectin pathway of complement activation / positive regulation of opsonization / cell surface pattern recognition receptor signaling pathway / opsonization / complement activation, lectin pathway / carbohydrate derivative binding / collagen trimer ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 Å

Authors

Laffly, E. / Gaboriaud, C. / Martin, L. / Thielens, N.

Citation

Journal: J.Immunol. / Year: 2014
Title: Human L-ficolin recognizes phosphocholine moieties of pneumococcal teichoic Acid
Authors: Vassal-Stermann, E. / Lacroix, M. / Gout, E. / Laffly, E. / Pedersen, C.M. / Martin, L. / Amoroso, A. / Schmidt, R.R. / Zahringer, U. / Gaboriaud, C. / Di Guilmi, A.M. / Thielens, N.M.

History

Deposition	Dec 11, 2013	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Oct 29, 2014	Provider: repository / Type: Initial release
Revision 1.1	Dec 24, 2014	Group: Database references
Revision 2.0	Jul 29, 2020	Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / database_PDB_caveat / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_validate_chiral / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.occupancy / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Summary document	4nyt_validation.pdf.gz	832.1 KB	Display	wwPDB validaton report
Full document	4nyt_full_validation.pdf.gz	853.5 KB	Display
Data in XML	4nyt_validation.xml.gz	27.6 KB	Display
Data in CIF	4nyt_validation.cif.gz	36.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ny/4nyt ftp://data.pdbj.org/pub/pdb/validation_reports/ny/4nyt	HTTPS FTP

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Related structure data

Related structure data	2j0g 2j0h 2j0y 2j1g 2j2p 2j3f 2j3g 2j3o 2j3u
Similar structure data	2j0h-1 2j3f-2 2j3g-1 2j0g-1 4r9j-d 2j3u-1 2j60-d 2j0g-2 2j2p-2 2j5z-d Search similar-shape structures by Omokage search (details) 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	#83 - Nov 2006 Fibrin similarity (8) #134 - Feb 2011 Integrin similarity (8) #209 - May 2017 Tissue Transglutaminase and Celiac Disease similarity (8) #136 - Apr 2011 Nanobodies similarity (1) #21 - Sep 2001 Antibodies similarity (1)

Deposited unit

C: Ficolin-2

A: Ficolin-2

B: Ficolin-2

hetero molecules

75.4 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

Unit cell

Length a, b, c (Å)	96.130, 96.130, 139.880
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	154
Space group name H-M	P3₂21

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	2	C	79 - 97
2	1	1	2	B	79 - 97
3	1	1	2	A	79 - 97
1	1	2	2	C	103 - 110
2	1	2	2	B	103 - 110
3	1	2	2	A	103 - 110
1	1	3	2	C	112 - 144
2	1	3	2	B	112 - 144
3	1	3	2	A	112 - 144
1	1	4	2	C	147 - 159
2	1	4	2	B	147 - 159
3	1	4	2	A	147 - 159
1	1	5	2	C	166 - 173
2	1	5	2	A	166 - 173
1	1	6	2	C	178 - 182
2	1	6	2	A	178 - 182
1	1	7	2	C	187 - 191
2	1	7	2	A	187 - 191
1	1	8	4	C	194 - 211
2	1	8	4	A	194 - 211
1	1	9	2	C	217 - 222
2	1	9	2	A	217 - 222
1	1	10	2	C	230 - 236
2	1	10	2	A	230 - 236
1	1	11	2	C	238 - 242
2	1	11	2	A	238 - 242
1	1	12	2	C	247 - 252
2	1	12	2	A	247 - 252
3	1	12	2	B	247 - 252
1	1	13	2	C	268 - 287
2	1	13	2	A	268 - 287
3	1	13	2	B	268 - 287

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13

NCS oper:

ID	Code	Matrix	Vector
1	given	(1), (1), (1)
2	given	(-0.43333, 0.899702, 0.052547), (-0.706134, -0.375173, 0.600517), (0.56, 0.223117, 0.797884)	91.54861, -27.63839, -12.64726
3	given	(-0.437006, -0.748574, 0.498661), (0.899359, -0.371903, 0.229872), (0.013378, 0.54893, 0.835761)	25.8399, -89.85398, 21.51406

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Protein , 1 types, 3 molecules CAB

#1: Protein	Ficolin-2 / 37 kDa elastin-binding protein / Collagen/fibrinogen domain-containing protein 2 / EBP-37 / Ficolin- ...37 kDa elastin-binding protein / Collagen/fibrinogen domain-containing protein 2 / EBP-37 / Ficolin-B / Ficolin-beta / Hucolin / L-ficolin / Serum lectin p35 Mass: 24615.219 Da / Num. of mol.: 3 Fragment: Fibrinogen-like Ligand Binding Domain, Residues 97-313 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: FCN2 / Cell line (production host): High Five / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q15485

#1: Protein

Ficolin-2 / 37 kDa elastin-binding protein / Collagen/fibrinogen domain-containing protein 2 / EBP-37 / Ficolin- ...

Mass: 24615.219 Da / Num. of mol.: 3
Fragment: Fibrinogen-like Ligand Binding Domain, Residues 97-313
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: FCN2 / Cell line (production host): High Five / Production host:

Trichoplusia ni (cabbage looper) / References: UniProt: Q15485

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Sugars , 2 types, 2 molecules

#2: Polysaccharide

alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...

Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DManpa1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1a_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-D-Manp]{}}[(6+1)][a-L-Fucp]{}}}	LINUCS	PDB-CARE

#6: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

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

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Non-polymers , 5 types, 78 molecules

#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#5: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#7: Chemical	ChemComp-PC / PHOSPHOCHOLINE Mass: 184.151 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₅H₁₅NO₄P
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 70 / Source method: isolated from a natural source / Formula: H₂O

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Details

Sequence details	THERE IS A DIFFERENCE BECAUSE IT EXISTS POINTS OF POLYMORPHISM IN L FICOLIN FOR 272 AND 193. THE ...THERE IS A DIFFERENCE BECAUSE IT EXISTS POINTS OF POLYMORPHISM IN L FICOLIN FOR 272 AND 193. THE CDNA USED CORRESPONDS TO ONE WIDESPREAD ALLELE AND THE SEQUENCE IN UNP TO ANOTHER

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.53 Å³/Da / Density % sol: 51.32 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 7 Details: 15%(w/v) PEG 8000, 200mM Ca acetate, 0.1M Hepes, pH 7.0, VAPOR DIFFUSION, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

ESRF

/ Beamline: ID23-1 / Wavelength: 0.97887 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 2, 2011

Radiation

Monochromator: Toroidal mirror Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97887 Å / Relative weight: 1

Reflection

Resolution: 2.2→20 Å / Num. all: 38564 / Num. obs: 38356 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3

Reflection shell

Resolution (Å)	Diffraction-ID	% possible all
2.2-2.26	1	99.5
2.26-2.32	1	99.6
2.32-2.39	1	99.7
2.39-2.46	1	99.7
2.46-2.54	1	99.9
2.54-2.63	1	99.7
2.63-2.73	1	99.7
2.73-2.84	1	99.8
2.84-2.97	1	99.9
2.97-3.11	1	99.9
3.11-3.28	1	99.8
3.28-3.48	1	99.8
3.48-3.72	1	99.7
3.72-4.02	1	99.5
4.02-4.4	1	99.6
4.4-4.92	1	99.3
4.92-5.68	1	99.8
5.68-6.96	1	99.5
6.96-9.84	1	99.4
9.84-20	1	80.9

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
REFMAC	5.7.0032	refinement
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.25→19.95 Å / Cor.coef. F_o:F_c: 0.935 / Cor.coef. F_o:F_c free: 0.919 / SU B: 13.789 / SU ML: 0.175 / Cross valid method: THROUGHOUT / ESU R: 0.317 / ESU R Free: 0.221 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24293	1795	5 %	RANDOM
R_work	0.21285	-	-	-
all	0.21439	34287	-	-
obs	0.21439	34099	99.45 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 60.17 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.02 Å²	-0.02 Å²	0 Å²
2-	-	-0.02 Å²	0 Å²
3-	-	-	0.05 Å²

Refinement step

Cycle: LAST / Resolution: 2.25→19.95 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5134	0	91	70	5295

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.019	5429
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	4791
X-RAY DIFFRACTION	r_angle_refined_deg	1.898	1.927	7365
X-RAY DIFFRACTION	r_angle_other_deg	1.331	3.003	10937
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.233	5	649
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	29.673	23.552	290
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.071	15	830
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.598	15	38
X-RAY DIFFRACTION	r_chiral_restr	0.187	0.2	741
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	6325
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	1447
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	0.694	0.889	2589
X-RAY DIFFRACTION	r_mcbond_other	0.694	0.889	2588
X-RAY DIFFRACTION	r_mcangle_it	1.167	1.328	3239
X-RAY DIFFRACTION	r_mcangle_other	1.167	1.328	3240
X-RAY DIFFRACTION	r_scbond_it	1.276	1.071	2840
X-RAY DIFFRACTION	r_scbond_other	1.276	1.071	2841
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	1.973	1.572	4127
X-RAY DIFFRACTION	r_long_range_B_refined	3.874	7.55	6248
X-RAY DIFFRACTION	r_long_range_B_other	3.871	7.526	6240
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

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	C	35	TIGHT POSITIONAL	0.04	0.05
1	1	C	29	TIGHT POSITIONAL	0.03	0.05
1	1	C	29	TIGHT POSITIONAL	0.04	0.05
1	2	B	29	TIGHT POSITIONAL	0.04	0.05
1	3	A	29	TIGHT POSITIONAL	0.05	0.05
1	1	C	117	TIGHT POSITIONAL	0.05	0.05
1	2	B	117	TIGHT POSITIONAL	0.05	0.05
1	3	A	117	TIGHT POSITIONAL	0.05	0.05
1	1	C	195	MEDIUM POSITIONAL	0.04	0.5
1	2	B	195	MEDIUM POSITIONAL	0.03	0.5
1	3	A	195	MEDIUM POSITIONAL	0.03	0.5
1	1	C	112	TIGHT THERMAL	4.52	0.5
1	2	B	112	TIGHT THERMAL	5.39	0.5
1	3	A	112	TIGHT THERMAL	2.48	0.5
1	1	C	195	MEDIUM THERMAL	5.6	2
1	2	B	195	MEDIUM THERMAL	7.21	2
1	3	A	195	MEDIUM THERMAL	3.79	2
2	1	C	61	MEDIUM POSITIONAL	0.06	0.5
2	2	B	61	MEDIUM POSITIONAL	0.05	0.5
2	3	A	61	MEDIUM POSITIONAL	0.03	0.5
2	1	C	41	TIGHT THERMAL	1.97	0.5
2	2	B	41	TIGHT THERMAL	4.83	0.5
2	3	A	41	TIGHT THERMAL	3.58	0.5
2	1	C	61	MEDIUM THERMAL	2.13	2
2	2	B	61	MEDIUM THERMAL	5.22	2
2	3	A	61	MEDIUM THERMAL	4.3	2
3	1	C	315	MEDIUM POSITIONAL	0.25	0.5
3	2	B	315	MEDIUM POSITIONAL	0.12	0.5
3	3	A	315	MEDIUM POSITIONAL	0.15	0.5
3	1	C	192	TIGHT THERMAL	1.82	0.5
3	2	B	192	TIGHT THERMAL	3.28	0.5
3	3	A	192	TIGHT THERMAL	1.69	0.5
3	1	C	315	MEDIUM THERMAL	2.63	2
3	2	B	315	MEDIUM THERMAL	4.36	2
3	3	A	315	MEDIUM THERMAL	2.31	2
4	1	C	127	MEDIUM POSITIONAL	0.04	0.5
4	2	B	127	MEDIUM POSITIONAL	0.03	0.5
4	3	A	127	MEDIUM POSITIONAL	0.03	0.5
4	1	C	77	TIGHT THERMAL	0.88	0.5
4	2	B	77	TIGHT THERMAL	3.34	0.5
4	3	A	77	TIGHT THERMAL	3.13	0.5
4	1	C	127	MEDIUM THERMAL	1.63	2
4	2	B	127	MEDIUM THERMAL	3.93	2
4	3	A	127	MEDIUM THERMAL	2.97	2
5	1	C	87	MEDIUM POSITIONAL	0.05	0.5
5	1	C	48	TIGHT THERMAL	0.81	0.5
5	1	C	87	MEDIUM THERMAL	1.04	2
6	1	C	59	MEDIUM POSITIONAL	0.04	0.5
6	1	C	30	TIGHT THERMAL	0.77	0.5
6	1	C	59	MEDIUM THERMAL	1.85	2
7	1	C	33	MEDIUM POSITIONAL	0.06	0.5
7	1	C	30	TIGHT THERMAL	2.26	0.5
7	1	C	33	MEDIUM THERMAL	2.1	2
8	1	C	244	MEDIUM POSITIONAL	0.33	0.5
8	1	C	244	MEDIUM THERMAL	0.94	2
9	1	C	51	MEDIUM POSITIONAL	0.06	0.5
9	1	C	36	TIGHT THERMAL	0.66	0.5
9	1	C	51	MEDIUM THERMAL	1.07	2
10	1	C	43	MEDIUM POSITIONAL	0.05	0.5
10	1	C	35	TIGHT THERMAL	1.09	0.5
10	1	C	43	MEDIUM THERMAL	1.33	2
11	1	C	56	MEDIUM POSITIONAL	0.05	0.5
11	1	C	29	TIGHT THERMAL	0.91	0.5
11	1	C	56	MEDIUM THERMAL	0.69	2
12	1	C	35	MEDIUM POSITIONAL	0.05	0.5
12	2	A	35	MEDIUM POSITIONAL	0.04	0.5
12	3	B	35	MEDIUM POSITIONAL	0.04	0.5
12	1	C	29	TIGHT THERMAL	0.76	0.5
12	2	A	29	TIGHT THERMAL	1.26	0.5
12	3	B	29	TIGHT THERMAL	0.79	0.5
12	1	C	35	MEDIUM THERMAL	0.52	2
12	2	A	35	MEDIUM THERMAL	1.46	2
12	3	B	35	MEDIUM THERMAL	1.43	2
13	1	C	215	MEDIUM POSITIONAL	0.05	0.5
13	2	A	215	MEDIUM POSITIONAL	0.05	0.5
13	3	B	215	MEDIUM POSITIONAL	0.04	0.5
13	1	C	117	TIGHT THERMAL	1.13	0.5
13	2	A	117	TIGHT THERMAL	1.34	0.5
13	3	B	117	TIGHT THERMAL	1.34	0.5
13	1	C	215	MEDIUM THERMAL	1.38	2
13	2	A	215	MEDIUM THERMAL	2.07	2
13	3	B	215	MEDIUM THERMAL	1.99	2

LS refinement shell

Resolution: 2.25→2.308 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.317	129	-
R_work	0.25	2456	-
obs	-	-	99.54 %

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	3.5202	0.748	-2.5164	1.6896	-1.222	5.3247	0.0043	0.9351	0.6219	-0.2047	0.3148	0.2105	-0.2628	-0.7044	-0.3191	0.2335	-0.0118	-0.0293	0.3778	0.1479	0.1267	41.872	-56.077	15.877
2	12.2415	5.5691	1.7097	23.1549	3.0576	2.535	1.4634	-0.3542	-0.0614	-1.0312	-1.7587	-2.8931	0.069	-0.2286	0.2953	0.3162	0.0631	0.2415	0.6561	0.2746	0.5897	24.158	-26.241	11.277
3	4.1136	0.2889	0.5051	2.2421	-0.4283	1.9687	0.1602	-0.0663	-0.3343	-0.0436	0.2164	0.6599	0.2026	-0.5978	-0.3765	0.2055	-0.0361	-0.0246	0.301	0.1396	0.2611	57.007	-27.843	4.388

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	76 - 287
2	X-RAY DIFFRACTION	2	B	76 - 287
3	X-RAY DIFFRACTION	3	C	72 - 287

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