PDB-6h4m: TarP-UDP-GlcNAc-3RboP

ID or keywords:

Entry

Database: PDB / ID: 6h4m

Title

TarP-UDP-GlcNAc-3RboP

Components

Probable ss-1,3-N-acetylglucosaminyltransferase

Keywords

TRANSFERASE / Staphylococcus aureus / wall teichoic acid / glycosyltransferase / GT-A fold

Function / homology

Function and homology information

teichoic acid biosynthetic process / hexosyltransferase activity / Transferases; Glycosyltransferases; Hexosyltransferases / cell wall organization / metal ion binding
Similarity search - Function

Biological species

Staphylococcus aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.73 Å

Authors

Guo, Y. / Stehle, T.

Funding support

Germany, 1items

Citation

Journal: Nature / Year: 2018
Title: Methicillin-resistant Staphylococcus aureus alters cell wall glycosylation to evade immunity.
Authors: Gerlach, D. / Guo, Y. / De Castro, C. / Kim, S.H. / Schlatterer, K. / Xu, F.F. / Pereira, C. / Seeberger, P.H. / Ali, S. / Codee, J. / Sirisarn, W. / Schulte, B. / Wolz, C. / Larsen, J. / ...

History

Deposition	Jul 22, 2018	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 26, 2018	Provider: repository / Type: Initial release
Revision 1.1	Nov 21, 2018	Group: Data collection / Database references / Category: citation Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2	Dec 5, 2018	Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc Item: _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.name
Revision 1.3	Dec 12, 2018	Group: Data collection / Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.4	May 15, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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 / _struct_conn.pdbx_dist_value / _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_seq_id / _struct_conn.ptnr2_label_asym_id / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6h4m.cif.gz	1.4 MB	Display	PDBx/mmCIF format
PDB format	pdb6h4m.ent.gz	1.2 MB	Display	PDB format
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Validation report

Summary document	6h4m_validation.pdf.gz	6.3 MB	Display	wwPDB validaton report
Full document	6h4m_full_validation.pdf.gz	6.4 MB	Display
Data in XML	6h4m_validation.xml.gz	151.4 KB	Display
Data in CIF	6h4m_validation.cif.gz	197.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h4/6h4m ftp://data.pdbj.org/pub/pdb/validation_reports/h4/6h4m	HTTPS FTP

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Related structure data

Related structure data	6h1jC 6h21C 6h2nC 6h4fC 6hnqC C: citing same article (ref.)
Similar structure data	6hnq-2 6hnq-1 6hnq-4 6h1j-d 6h2n-d 6hnq-3 6h21-d 5ovo-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#254 - Feb 2021 Cellulose Synthase similarity (4) #156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (2) #141 - Sep 2011 O-GlcNAc Transferase similarity (1)

Deposited unit

B: Probable ss-1,3-N-acetylglucosaminyltransferase

C: Probable ss-1,3-N-acetylglucosaminyltransferase

F: Probable ss-1,3-N-acetylglucosaminyltransferase

O: Probable ss-1,3-N-acetylglucosaminyltransferase

P: Probable ss-1,3-N-acetylglucosaminyltransferase

E: Probable ss-1,3-N-acetylglucosaminyltransferase

G: Probable ss-1,3-N-acetylglucosaminyltransferase

Q: Probable ss-1,3-N-acetylglucosaminyltransferase

A: Probable ss-1,3-N-acetylglucosaminyltransferase

D: Probable ss-1,3-N-acetylglucosaminyltransferase

H: Probable ss-1,3-N-acetylglucosaminyltransferase

I: Probable ss-1,3-N-acetylglucosaminyltransferase

hetero molecules

494 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: Probable ss-1,3-N-acetylglucosaminyltransferase

C: Probable ss-1,3-N-acetylglucosaminyltransferase

F: Probable ss-1,3-N-acetylglucosaminyltransferase

hetero molecules

defined by author&software
124 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

O: Probable ss-1,3-N-acetylglucosaminyltransferase

H: Probable ss-1,3-N-acetylglucosaminyltransferase

I: Probable ss-1,3-N-acetylglucosaminyltransferase

hetero molecules

defined by author&software
124 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

P: Probable ss-1,3-N-acetylglucosaminyltransferase

A: Probable ss-1,3-N-acetylglucosaminyltransferase

D: Probable ss-1,3-N-acetylglucosaminyltransferase

hetero molecules

defined by author&software
123 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

E: Probable ss-1,3-N-acetylglucosaminyltransferase

G: Probable ss-1,3-N-acetylglucosaminyltransferase

Q: Probable ss-1,3-N-acetylglucosaminyltransferase

hetero molecules

defined by author&software
124 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	95.170, 210.750, 123.200
Angle α, β, γ (deg.)	90.00, 91.92, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: MET / Beg label comp-ID: MET / End auth comp-ID: LEU / End label comp-ID: LEU / Refine code: _

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	B	A	1 - 327	19 - 345
2	1	C	B	1 - 327	19 - 345
1	2	B	A	1 - 327	19 - 345
2	2	F	C	1 - 327	19 - 345
1	3	B	A	1 - 327	19 - 345
2	3	O	D	1 - 327	19 - 345
1	4	B	A	1 - 327	19 - 345
2	4	P	E	1 - 327	19 - 345
1	5	B	A	1 - 327	19 - 345
2	5	E	F	1 - 327	19 - 345
1	6	B	A	1 - 327	19 - 345
2	6	G	G	1 - 327	19 - 345
1	7	B	A	1 - 327	19 - 345
2	7	Q	H	1 - 327	19 - 345
1	8	B	A	1 - 327	19 - 345
2	8	A	I	1 - 327	19 - 345
1	9	B	A	1 - 327	19 - 345
2	9	D	J	1 - 327	19 - 345
1	10	B	A	1 - 327	19 - 345
2	10	H	K	1 - 327	19 - 345
1	11	B	A	1 - 327	19 - 345
2	11	I	L	1 - 327	19 - 345
1	12	C	B	1 - 327	19 - 345
2	12	F	C	1 - 327	19 - 345
1	13	C	B	1 - 327	19 - 345
2	13	O	D	1 - 327	19 - 345
1	14	C	B	1 - 326	19 - 344
2	14	P	E	1 - 326	19 - 344
1	15	C	B	1 - 327	19 - 345
2	15	E	F	1 - 327	19 - 345
1	16	C	B	1 - 327	19 - 345
2	16	G	G	1 - 327	19 - 345
1	17	C	B	1 - 327	19 - 345
2	17	Q	H	1 - 327	19 - 345
1	18	C	B	1 - 327	19 - 345
2	18	A	I	1 - 327	19 - 345
1	19	C	B	1 - 327	19 - 345
2	19	D	J	1 - 327	19 - 345
1	20	C	B	1 - 327	19 - 345
2	20	H	K	1 - 327	19 - 345
1	21	C	B	1 - 327	19 - 345
2	21	I	L	1 - 327	19 - 345
1	22	F	C	1 - 327	19 - 345
2	22	O	D	1 - 327	19 - 345
1	23	F	C	1 - 326	19 - 344
2	23	P	E	1 - 326	19 - 344
1	24	F	C	1 - 326	19 - 344
2	24	E	F	1 - 326	19 - 344
1	25	F	C	1 - 327	19 - 345
2	25	G	G	1 - 327	19 - 345
1	26	F	C	1 - 327	19 - 345
2	26	Q	H	1 - 327	19 - 345
1	27	F	C	1 - 327	19 - 345
2	27	A	I	1 - 327	19 - 345
1	28	F	C	1 - 327	19 - 345
2	28	D	J	1 - 327	19 - 345
1	29	F	C	1 - 327	19 - 345
2	29	H	K	1 - 327	19 - 345
1	30	F	C	1 - 327	19 - 345
2	30	I	L	1 - 327	19 - 345
1	31	O	D	1 - 326	19 - 344
2	31	P	E	1 - 326	19 - 344
1	32	O	D	1 - 326	19 - 344
2	32	E	F	1 - 326	19 - 344
1	33	O	D	1 - 327	19 - 345
2	33	G	G	1 - 327	19 - 345
1	34	O	D	1 - 327	19 - 345
2	34	Q	H	1 - 327	19 - 345
1	35	O	D	1 - 327	19 - 345
2	35	A	I	1 - 327	19 - 345
1	36	O	D	1 - 327	19 - 345
2	36	D	J	1 - 327	19 - 345
1	37	O	D	1 - 327	19 - 345
2	37	H	K	1 - 327	19 - 345
1	38	O	D	1 - 327	19 - 345
2	38	I	L	1 - 327	19 - 345
1	39	P	E	1 - 327	19 - 345
2	39	E	F	1 - 327	19 - 345
1	40	P	E	1 - 326	19 - 344
2	40	G	G	1 - 326	19 - 344
1	41	P	E	1 - 327	19 - 345
2	41	Q	H	1 - 327	19 - 345
1	42	P	E	1 - 327	19 - 345
2	42	A	I	1 - 327	19 - 345
1	43	P	E	1 - 326	19 - 344
2	43	D	J	1 - 326	19 - 344
1	44	P	E	1 - 326	19 - 344
2	44	H	K	1 - 326	19 - 344
1	45	P	E	1 - 327	19 - 345
2	45	I	L	1 - 327	19 - 345
1	46	E	F	1 - 327	19 - 345
2	46	G	G	1 - 327	19 - 345
1	47	E	F	1 - 327	19 - 345
2	47	Q	H	1 - 327	19 - 345
1	48	E	F	1 - 327	19 - 345
2	48	A	I	1 - 327	19 - 345
1	49	E	F	1 - 327	19 - 345
2	49	D	J	1 - 327	19 - 345
1	50	E	F	1 - 327	19 - 345
2	50	H	K	1 - 327	19 - 345
1	51	E	F	1 - 327	19 - 345
2	51	I	L	1 - 327	19 - 345
1	52	G	G	1 - 327	19 - 345
2	52	Q	H	1 - 327	19 - 345
1	53	G	G	1 - 327	19 - 345
2	53	A	I	1 - 327	19 - 345
1	54	G	G	1 - 327	19 - 345
2	54	D	J	1 - 327	19 - 345
1	55	G	G	1 - 327	19 - 345
2	55	H	K	1 - 327	19 - 345
1	56	G	G	1 - 327	19 - 345
2	56	I	L	1 - 327	19 - 345
1	57	Q	H	1 - 327	19 - 345
2	57	A	I	1 - 327	19 - 345
1	58	Q	H	1 - 327	19 - 345
2	58	D	J	1 - 327	19 - 345
1	59	Q	H	1 - 327	19 - 345
2	59	H	K	1 - 327	19 - 345
1	60	Q	H	1 - 327	19 - 345
2	60	I	L	1 - 327	19 - 345
1	61	A	I	1 - 327	19 - 345
2	61	D	J	1 - 327	19 - 345
1	62	A	I	1 - 327	19 - 345
2	62	H	K	1 - 327	19 - 345
1	63	A	I	1 - 327	19 - 345
2	63	I	L	1 - 327	19 - 345
1	64	D	J	1 - 327	19 - 345
2	64	H	K	1 - 327	19 - 345
1	65	D	J	1 - 327	19 - 345
2	65	I	L	1 - 327	19 - 345
1	66	H	K	1 - 327	19 - 345
2	66	I	L	1 - 327	19 - 345

NCS ensembles :

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Protein , 1 types, 12 molecules BCFOPEGQADHI

#1: Protein	Probable ss-1,3-N-acetylglucosaminyltransferase Mass: 39888.680 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus (strain N315) (bacteria) Gene: SA1808 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H3JNB0

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Non-polymers , 6 types, 1089 molecules

#2: Chemical	ChemComp-FQ8 / [(2~{R},3~{S},4~{S})-2,3,4,5-tetrakis(oxidanyl)pentyl] [(2~{R},3~{R},4~{S})-2,3,4-tris(oxidanyl)-5-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-phosphonooxy-pentoxy]phosphoryl]oxy-pentyl] hydrogen phosphate Mass: 660.346 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₅H₃₅O₂₂P₃
#3: Chemical	ChemComp-UD1 / URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE Mass: 607.354 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₁₇H₂₇N₃O₁₇P₂
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#6: Chemical	ChemComp-UDP / URIDINE-5'-DIPHOSPHATE Type: RNA linking / Mass: 404.161 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₉H₁₄N₂O₁₂P₂ / Comment: UDP*YM
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1038 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.58 Å³/Da / Density % sol: 52.32 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.7 Details: 25% PEG 3350, 250 mM magnesium chloride, 0.1 M sodium citrate, pH 5.7. PH range: 5.4-6.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.00002 Å
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Feb 14, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.00002 Å / Relative weight: 1
Reflection	Resolution: 2.73→48.4 Å / Num. obs: 128233 / % possible obs: 99.9 % / Redundancy: 7.1 % / Net I/σ(I): 8.4
Reflection shell	Resolution: 2.73→2.8 Å

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0230	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Resolution: 2.73→48.44 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.913 / SU B: 28.851 / SU ML: 0.287 / Cross valid method: THROUGHOUT / ESU R Free: 0.326 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23323	6412	5 %	RANDOM
R_work	0.18852	-	-	-
obs	0.19077	121821	99.91 %	-

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: 46.563 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.18 Å²	0 Å²	-0.23 Å²
2-	-	0.96 Å²	0 Å²
3-	-	-	0.23 Å²

Refinement step

Cycle: 1 / Resolution: 2.73→48.44 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28906	0	961	1038	30905

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.014	30336
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	26307
X-RAY DIFFRACTION	r_angle_refined_deg	1.108	1.695	41130
X-RAY DIFFRACTION	r_angle_other_deg	0.967	1.676	61170
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.319	5	3745
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.001	23.888	1371
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.456	15	4965
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.972	15	99
X-RAY DIFFRACTION	r_chiral_restr	0.051	0.2	4330
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	33369
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	5702
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	5.272	10.895	15067
X-RAY DIFFRACTION	r_mcbond_other	5.268	10.895	15066
X-RAY DIFFRACTION	r_mcangle_it	7.456	14.702	18781
X-RAY DIFFRACTION	r_mcangle_other	7.456	14.702	18782
X-RAY DIFFRACTION	r_scbond_it	7.438	12.083	15269
X-RAY DIFFRACTION	r_scbond_other	7.438	12.083	15268
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	9.93	15.985	22350
X-RAY DIFFRACTION	r_long_range_B_refined	11.482	62.505	128781
X-RAY DIFFRACTION	r_long_range_B_other	11.485	62.46	128508
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	B	10385	0.06
1	2	C	10385	0.06
2	1	B	10424	0.06
2	2	F	10424	0.06
3	1	B	10558	0.06
3	2	O	10558	0.06
4	1	B	8668	0.06
4	2	P	8668	0.06
5	1	B	10501	0.07
5	2	E	10501	0.07
6	1	B	10397	0.06
6	2	G	10397	0.06
7	1	B	9022	0.08
7	2	Q	9022	0.08
8	1	B	10537	0.06
8	2	A	10537	0.06
9	1	B	10337	0.06
9	2	D	10337	0.06
10	1	B	10713	0.06
10	2	H	10713	0.06
11	1	B	10313	0.07
11	2	I	10313	0.07
12	1	C	10365	0.06
12	2	F	10365	0.06
13	1	C	10432	0.05
13	2	O	10432	0.05
14	1	C	8665	0.06
14	2	P	8665	0.06
15	1	C	10274	0.07
15	2	E	10274	0.07
16	1	C	10388	0.06
16	2	G	10388	0.06
17	1	C	9075	0.07
17	2	Q	9075	0.07
18	1	C	10301	0.06
18	2	A	10301	0.06
19	1	C	10277	0.06
19	2	D	10277	0.06
20	1	C	10385	0.07
20	2	H	10385	0.07
21	1	C	10358	0.06
21	2	I	10358	0.06
22	1	F	10505	0.06
22	2	O	10505	0.06
23	1	F	8655	0.05
23	2	P	8655	0.05
24	1	F	10307	0.06
24	2	E	10307	0.06
25	1	F	10341	0.06
25	2	G	10341	0.06
26	1	F	9071	0.07
26	2	Q	9071	0.07
27	1	F	10396	0.06
27	2	A	10396	0.06
28	1	F	10269	0.05
28	2	D	10269	0.05
29	1	F	10385	0.07
29	2	H	10385	0.07
30	1	F	10311	0.06
30	2	I	10311	0.06
31	1	O	8684	0.06
31	2	P	8684	0.06
32	1	O	10360	0.07
32	2	E	10360	0.07
33	1	O	10378	0.06
33	2	G	10378	0.06
34	1	O	9045	0.07
34	2	Q	9045	0.07
35	1	O	10455	0.06
35	2	A	10455	0.06
36	1	O	10333	0.05
36	2	D	10333	0.05
37	1	O	10527	0.07
37	2	H	10527	0.07
38	1	O	10369	0.06
38	2	I	10369	0.06
39	1	P	8569	0.06
39	2	E	8569	0.06
40	1	P	8654	0.06
40	2	G	8654	0.06
41	1	P	8316	0.07
41	2	Q	8316	0.07
42	1	P	8603	0.06
42	2	A	8603	0.06
43	1	P	8587	0.06
43	2	D	8587	0.06
44	1	P	8591	0.07
44	2	H	8591	0.07
45	1	P	8702	0.05
45	2	I	8702	0.05
46	1	E	10206	0.07
46	2	G	10206	0.07
47	1	E	8944	0.08
47	2	Q	8944	0.08
48	1	E	10582	0.06
48	2	A	10582	0.06
49	1	E	10227	0.06
49	2	D	10227	0.06
50	1	E	10477	0.07
50	2	H	10477	0.07
51	1	E	10220	0.07
51	2	I	10220	0.07
52	1	G	9042	0.07
52	2	Q	9042	0.07
53	1	G	10246	0.06
53	2	A	10246	0.06
54	1	G	10304	0.05
54	2	D	10304	0.05
55	1	G	10334	0.07
55	2	H	10334	0.07
56	1	G	10270	0.06
56	2	I	10270	0.06
57	1	Q	9053	0.07
57	2	A	9053	0.07
58	1	Q	8929	0.06
58	2	D	8929	0.06
59	1	Q	9084	0.07
59	2	H	9084	0.07
60	1	Q	9098	0.07
60	2	I	9098	0.07
61	1	A	10242	0.06
61	2	D	10242	0.06
62	1	A	10608	0.06
62	2	H	10608	0.06
63	1	A	10268	0.06
63	2	I	10268	0.06
64	1	D	10320	0.07
64	2	H	10320	0.07
65	1	D	10155	0.05
65	2	I	10155	0.05
66	1	H	10318	0.07
66	2	I	10318	0.07

LS refinement shell

Resolution: 2.73→2.801 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.366	473	-
R_work	0.326	8984	-
obs	-	-	99.79 %

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	0.9373	-0.1085	0.4117	0.0574	-0.1502	0.4293	0.0535	-0.069	-0.0123	-0.0244	-0.0252	0.007	0.0491	0.0036	-0.0284	0.0806	0.0129	0.0843	0.2835	0.0042	0.1374	-1.0887	55.6252	10.9259
2	0.596	-0.0847	-0.089	0.3475	-0.1846	0.2157	0.0103	0.0021	-0.0366	0.0498	0.0777	0.0576	-0.0395	0.0103	-0.088	0.103	0.0472	0.1053	0.2534	0.043	0.1513	-53.2516	78.566	-10.2332
3	0.1664	0.1902	-0.1467	0.5757	-0.3609	0.6045	-0.1133	-0.0766	-0.046	-0.113	-0.0127	-0.0699	0.0404	0.003	0.126	0.1148	0.0356	0.0779	0.2592	0.0259	0.149	-0.648	88.718	-37.6663
4	0.2262	-0.1181	0.1087	0.5353	-0.3781	0.4551	-0.1073	0.054	0.0258	0.1266	0.0066	-0.0724	-0.0605	-0.0158	0.1007	0.1136	-0.0227	0.0508	0.2665	-0.0143	0.1121	-48.4141	1.7243	37.1732
5	0.2438	-0.0541	-0.529	0.0236	0.1016	1.385	0.1012	-0.0795	0.0008	-0.0234	0.0726	0.0021	-0.4411	0.1313	-0.1738	0.2523	-0.0843	0.1609	0.3842	-0.0275	0.1258	-2.2335	75.1936	-75.8838
6	0.7513	0.3205	-0.4608	0.1513	-0.2309	0.3648	0.0679	-0.0474	0.0784	0.0141	-0.0313	0.0318	0.0014	0.0403	-0.0366	0.0838	-0.0245	0.0788	0.3563	-0.0043	0.0908	-48.4179	50.7401	29.4127
7	0.7331	0.2353	0.3074	0.507	-0.0021	0.2241	0.089	-0.0375	0.0976	-0.0039	-0.1078	0.1853	0.0166	0.082	0.0189	0.1019	0.0298	0.0578	0.2637	-0.0423	0.1468	-101.4365	28.2799	50.1178
8	0.4646	-0.0563	0.8844	0.4706	-0.0893	1.6974	0.1711	0.1595	-0.1259	0.005	0.0849	0.0857	0.3103	0.2701	-0.256	0.148	0.1295	-0.0088	0.3839	-0.0625	0.0776	-50.5405	15.3332	76.0183
9	0.7502	-0.2137	0.3028	0.1743	-0.2153	0.2753	0.0608	0.0181	-0.0952	-0.0205	-0.0296	0.0054	0.0069	0.0109	-0.0312	0.0882	0.0356	0.0768	0.324	-0.0366	0.118	-0.7466	39.0506	-30.5717
10	0.7011	-0.1831	0.0025	0.4829	-0.0716	0.2528	0.1369	0.059	-0.0851	-0.0398	-0.1303	0.1753	-0.0325	0.0942	-0.0065	0.1266	0.0216	0.0524	0.2431	-0.0472	0.1233	-54.0074	62.5575	-50.653
11	0.5223	0.1039	-0.2157	0.0969	-0.1802	0.3646	0.0727	0.0218	0.0087	0.0159	-0.0259	0.0183	-0.0197	0.0286	-0.0468	0.0749	-0.0011	0.081	0.3091	-0.0074	0.135	-48.6418	34.1819	-11.9602
12	0.8535	0.2916	0.2203	0.6672	-0.1252	0.1356	-0.0584	0.0138	0.0233	-0.1477	0.0997	0.082	0.0221	-0.0021	-0.0413	0.1055	-0.0666	0.0374	0.2769	0.0426	0.1511	-100.8356	11.6437	9.7749

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	B	1 - 327
2	X-RAY DIFFRACTION	2	C	1 - 327
3	X-RAY DIFFRACTION	3	F	1 - 327
4	X-RAY DIFFRACTION	4	O	1 - 327
5	X-RAY DIFFRACTION	5	P	1 - 327
6	X-RAY DIFFRACTION	6	E	1 - 327
7	X-RAY DIFFRACTION	7	G	1 - 327
8	X-RAY DIFFRACTION	8	Q	1 - 327
9	X-RAY DIFFRACTION	9	A	1 - 327
10	X-RAY DIFFRACTION	10	D	1 - 327
11	X-RAY DIFFRACTION	11	H	1 - 327
12	X-RAY DIFFRACTION	12	I	1 - 327

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