PDB-2x6t: AGME bound to ADP-B-mannose

ID or keywords:

Entry

Database: PDB / ID: 2x6t

Title

AGME bound to ADP-B-mannose

Components

ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

Keywords

ISOMERASE / CARBOHYDRATE METABOLISM / STRESS RESPONSE

Function / homology

Function and homology information

ADP-glyceromanno-heptose 6-epimerase / ADP-glyceromanno-heptose 6-epimerase activity / ADP-L-glycero-beta-D-manno-heptose biosynthetic process / lipopolysaccharide core region biosynthetic process / NADP+ binding / NADP binding / membrane / cytosol
Similarity search - Function

Biological species

ESCHERICHIA COLI (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.36 Å

Authors

Kowatz, T. / Morrison, J.P. / Tanner, M.E. / Naismith, J.H.

Citation

Journal: Protein Sci. / Year: 2010
Title: The Crystal Structure of the Y140F Mutant of Adp-L-Glycero-D-Manno-Heptose 6-Epimerase Bound to Adp-Beta-D-Mannose Suggests a One Base Mechanism.
Authors: Kowatz, T. / Morrison, J.P. / Tanner, M.E. / Naismith, J.H.

History

Deposition	Feb 21, 2010	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 2, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Jul 29, 2020	Group: Data collection / Derived calculations ...Data collection / Derived calculations / Other / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_leaving_atom_flag Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.3	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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	2x6t.cif.gz	641.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	2x6t_validation.pdf.gz	7.1 MB	Display	wwPDB validaton report
Full document	2x6t_full_validation.pdf.gz	7.1 MB	Display
Data in XML	2x6t_validation.xml.gz	127.5 KB	Display
Data in CIF	2x6t_validation.cif.gz	169 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x6/2x6t ftp://data.pdbj.org/pub/pdb/validation_reports/x6/2x6t	HTTPS FTP

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Related structure data

Related structure data	2x86C 1eq2S S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4tn0-1 5jyo-7 1xrp-d 3vp0-d 4tn0-2 5e9j-2 5k4a-3 3llc-d 5jzm-3 4r3b-d 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) 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) 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

2x86C

1eq2S

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

B: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

C: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

D: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

E: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

F: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

G: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

H: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

I: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

J: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

413 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

G: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.4 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

H: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

9

I: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

10

J: ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE

hetero molecules

defined by author&software
41.3 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	341.993, 60.787, 191.789
Angle α, β, γ (deg.)	90.00, 91.41, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	F-2122- HOH

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	MET	MET	GLU	GLU	1	A	A	1 - 106	48 - 153
2	1	MET	MET	GLU	GLU	1	B	B	1 - 106	48 - 153
3	1	MET	MET	GLU	GLU	1	C	C	1 - 106	48 - 153
4	1	MET	MET	GLU	GLU	1	D	D	1 - 106	48 - 153
5	1	MET	MET	GLU	GLU	1	E	E	1 - 106	48 - 153
6	1	MET	MET	GLU	GLU	1	F	F	1 - 106	48 - 153
7	1	MET	MET	GLU	GLU	1	G	G	1 - 106	48 - 153
8	1	MET	MET	GLU	GLU	1	H	H	1 - 106	48 - 153
9	1	MET	MET	GLU	GLU	1	I	I	1 - 106	48 - 153
10	1	MET	MET	GLU	GLU	1	J	J	1 - 106	48 - 153
1	2	ARG	ARG	SER	SER	1	A	A	107 - 197	154 - 244
2	2	ARG	ARG	SER	SER	1	B	B	107 - 197	154 - 244
3	2	ARG	ARG	SER	SER	1	C	C	107 - 197	154 - 244
4	2	ARG	ARG	SER	SER	1	D	D	107 - 197	154 - 244
5	2	ARG	ARG	SER	SER	1	E	E	107 - 197	154 - 244
6	2	ARG	ARG	SER	SER	1	F	F	107 - 197	154 - 244
7	2	ARG	ARG	SER	SER	1	G	G	107 - 197	154 - 244
8	2	ARG	ARG	SER	SER	1	H	H	107 - 197	154 - 244
9	2	ARG	ARG	SER	SER	1	I	I	107 - 197	154 - 244
10	2	ARG	ARG	SER	SER	1	J	J	107 - 197	154 - 244
1	3	PRO	PRO	ASN	ASN	1	A	A	198 - 307	245 - 354
2	3	PRO	PRO	ASN	ASN	1	B	B	198 - 307	245 - 354
3	3	PRO	PRO	ASN	ASN	1	C	C	198 - 307	245 - 354
4	3	PRO	PRO	ASN	ASN	1	D	D	198 - 307	245 - 354
5	3	PRO	PRO	ASN	ASN	1	E	E	198 - 307	245 - 354
6	3	PRO	PRO	ASN	ASN	1	F	F	198 - 307	245 - 354
7	3	PRO	PRO	ASN	ASN	1	G	G	198 - 307	245 - 354
8	3	PRO	PRO	ASN	ASN	1	H	H	198 - 307	245 - 354
9	3	PRO	PRO	ASN	ASN	1	I	I	198 - 307	245 - 354
10	3	PRO	PRO	ASN	ASN	1	J	J	198 - 307	245 - 354
1	4	NAP	NAP	NAP	NAP	1	A	K	1308
2	4	NAP	NAP	NAP	NAP	1	B	O	1308
3	4	NAP	NAP	NAP	NAP	1	C	S	1308
4	4	NAP	NAP	NAP	NAP	1	D	W	1308
5	4	NAP	NAP	NAP	NAP	1	E	AA	1308
6	4	NAP	NAP	NAP	NAP	1	F	EA	1308
7	4	NAP	NAP	NAP	NAP	1	G	IA	1308
8	4	NAP	NAP	NAP	NAP	1	H	OA	1308
9	4	NAP	NAP	NAP	NAP	1	I	SA	1308
10	4	NAP	NAP	NAP	NAP	1	J	WA	1308
1	5	ADP	ADP	BMA	BMA	4	A	M - N	1320 - 1321
2	5	ADP	ADP	BMA	BMA	4	B	Q - R	1320 - 1321
3	5	ADP	ADP	BMA	BMA	4	C	U - V	1320 - 1321
4	5	ADP	ADP	BMA	BMA	4	D	Y - Z	1320 - 1321
5	5	ADP	ADP	BMA	BMA	4	E	CA - DA	1320 - 1321
6	5	ADP	ADP	BMA	BMA	4	F	GA - HA	1320 - 1321
7	5	ADP	ADP	BMA	BMA	4	G	MA - NA	1320 - 1321
8	5	ADP	ADP	BMA	BMA	4	H	QA - RA	1320 - 1321
9	5	ADP	ADP	BMA	BMA	4	I	UA - VA	1320 - 1321
10	5	ADP	ADP	BMA	BMA	4	J	YA - ZA	1320 - 1321

NCS ensembles :

ID
1
2
3
4
5

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Protein / Sugars , 2 types, 20 molecules ABCDEFGHIJ

#1: Protein

ADP-L-GLYCERO-D-MANNO-HEPTOSE-6-EPIMERASE / AGME / ADP-L-GLYCERO-BETA-D-MANNO-HEPTOSE-6-EPIMERASE / ADP-GLYCEROMANNO-HEPTOSE 6-EPIMERASE / ADP- ...

Mass: 39891.512 Da / Num. of mol.: 10 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

ESCHERICHIA COLI (E. coli) / Production host:

ESCHERICHIA COLI (E. coli)
References: UniProt: P67911, UniProt: P67910*PLUS, ADP-glyceromanno-heptose 6-epimerase

#5: Sugar

ChemComp-BMA / beta-D-mannopyranose / beta-D-mannose / D-mannose / mannose

Type: D-saccharide, beta linking / Mass: 180.156 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Formula: C₆H₁₂O₆

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Non-polymers , 5 types, 1578 molecules

#2: Chemical	ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE Mass: 743.405 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂₁H₂₈N₇O₁₇P₃
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#6: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1546 / Source method: isolated from a natural source / Formula: H₂O

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Details

Compound details	ENGINEERED RESIDUE IN CHAIN A, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN B, TYR 140 TO PHE ...ENGINEERED RESIDUE IN CHAIN A, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN B, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN C, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN D, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN E, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN F, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN G, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN H, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN I, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN J, TYR 140 TO PHE
Sequence details	HIS TAG AT N-TERMINUS, Y140F MUTATION

Compound details

ENGINEERED RESIDUE IN CHAIN A, TYR 140 TO PHE ENGINEERED RESIDUE IN CHAIN B, TYR 140 TO PHE ...

Sequence details

HIS TAG AT N-TERMINUS, Y140F MUTATION

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.5 Å³/Da / Density % sol: 50.76 % / Description: NONE

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 0.954
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.954 Å / Relative weight: 1
Reflection	Resolution: 2.35→50 Å / Num. obs: 162824 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 1.9 % / R_merge(I) obs: 0.04 / Net I/σ(I): 27
Reflection shell	Resolution: 2.35→2.39 Å / Redundancy: 1.7 % / R_merge(I) obs: 0.19 / Mean I/σ(I) obs: 1.9 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.4.0067	refinement
HKL-2000		data reduction
HKL-2000		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1EQ2

1eq2

Resolution: 2.36→38.69 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.932 / SU B: 11.221 / SU ML: 0.138 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.346 / ESU R Free: 0.21 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20889	8157	5 %	RANDOM
R_work	0.18932	-	-	-
obs	0.19032	154197	99.26 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 27.202 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0 Å²	0 Å²	-0.01 Å²
2-	-	0.06 Å²	0 Å²
3-	-	-	-0.06 Å²

Refinement step

Cycle: LAST / Resolution: 2.36→38.69 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	24411	0	922	1546	26879

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.005	0.022	25971
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	16973
X-RAY DIFFRACTION	r_angle_refined_deg	0.956	1.985	35254
X-RAY DIFFRACTION	r_angle_other_deg	0.714	3	41168
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.121	5	3061
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.846	24.717	1291
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.775	15	4083
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.471	15	101
X-RAY DIFFRACTION	r_chiral_restr	0.048	0.2	3711
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	28932
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	5595
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	0.126	1.5	15145
X-RAY DIFFRACTION	r_mcbond_other	0.053	1.5	6332
X-RAY DIFFRACTION	r_mcangle_it	0.26	2	24208
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.68	3	10826
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.015	4.5	11046
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
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	A	1363	tight positional	0.01	0.05
1	2	B	1363	tight positional	0.01	0.05
1	3	C	1363	tight positional	0.01	0.05
1	4	D	1363	tight positional	0.01	0.05
1	5	E	1363	tight positional	0.02	0.05
1	6	F	1363	tight positional	0.01	0.05
1	7	G	1363	tight positional	0.01	0.05
1	8	H	1363	tight positional	0.01	0.05
1	9	I	1363	tight positional	0.01	0.05
1	10	J	1363	tight positional	0.01	0.05
2	1	A	1262	tight positional	0.02	0.05
2	2	B	1262	tight positional	0.01	0.05
2	3	C	1262	tight positional	0.01	0.05
2	4	D	1262	tight positional	0.01	0.05
2	5	E	1262	tight positional	0.01	0.05
2	6	F	1262	tight positional	0.01	0.05
2	7	G	1262	tight positional	0.01	0.05
2	8	H	1262	tight positional	0.01	0.05
2	9	I	1262	tight positional	0.01	0.05
2	10	J	1262	tight positional	0.01	0.05
3	1	A	1483	tight positional	0.02	0.05
3	2	B	1483	tight positional	0.01	0.05
3	3	C	1483	tight positional	0.02	0.05
3	4	D	1483	tight positional	0.01	0.05
3	5	E	1483	tight positional	0.01	0.05
3	6	F	1483	tight positional	0.01	0.05
3	7	G	1483	tight positional	0.02	0.05
3	8	H	1483	tight positional	0.01	0.05
3	9	I	1483	tight positional	0.02	0.05
3	10	J	1483	tight positional	0.01	0.05
4	1	A	70	tight positional	0.02	0.05
4	2	B	70	tight positional	0.01	0.05
4	3	C	70	tight positional	0.01	0.05
4	4	D	70	tight positional	0.01	0.05
4	5	E	70	tight positional	0.02	0.05
4	6	F	70	tight positional	0.01	0.05
4	7	G	70	tight positional	0.01	0.05
4	8	H	70	tight positional	0.01	0.05
4	9	I	70	tight positional	0.01	0.05
4	10	J	70	tight positional	0.01	0.05
5	1	A	38	medium positional	0.09	0.5
5	2	B	38	medium positional	0.07	0.5
5	3	C	38	medium positional	0.08	0.5
5	4	D	38	medium positional	0.07	0.5
5	5	E	38	medium positional	0.07	0.5
5	6	F	38	medium positional	0.13	0.5
5	7	G	38	medium positional	0.07	0.5
5	8	H	38	medium positional	0.07	0.5
5	9	I	38	medium positional	0.1	0.5
5	10	J	38	medium positional	0.08	0.5
1	1	A	1363	tight thermal	0.03	0.5
1	2	B	1363	tight thermal	0.03	0.5
1	3	C	1363	tight thermal	0.03	0.5
1	4	D	1363	tight thermal	0.03	0.5
1	5	E	1363	tight thermal	0.04	0.5
1	6	F	1363	tight thermal	0.03	0.5
1	7	G	1363	tight thermal	0.03	0.5
1	8	H	1363	tight thermal	0.03	0.5
1	9	I	1363	tight thermal	0.03	0.5
1	10	J	1363	tight thermal	0.03	0.5
2	1	A	1262	tight thermal	0.04	0.5
2	2	B	1262	tight thermal	0.03	0.5
2	3	C	1262	tight thermal	0.03	0.5
2	4	D	1262	tight thermal	0.03	0.5
2	5	E	1262	tight thermal	0.03	0.5
2	6	F	1262	tight thermal	0.03	0.5
2	7	G	1262	tight thermal	0.03	0.5
2	8	H	1262	tight thermal	0.03	0.5
2	9	I	1262	tight thermal	0.03	0.5
2	10	J	1262	tight thermal	0.03	0.5
3	1	A	1483	tight thermal	0.04	0.5
3	2	B	1483	tight thermal	0.02	0.5
3	3	C	1483	tight thermal	0.03	0.5
3	4	D	1483	tight thermal	0.02	0.5
3	5	E	1483	tight thermal	0.02	0.5
3	6	F	1483	tight thermal	0.02	0.5
3	7	G	1483	tight thermal	0.04	0.5
3	8	H	1483	tight thermal	0.02	0.5
3	9	I	1483	tight thermal	0.03	0.5
3	10	J	1483	tight thermal	0.02	0.5
4	1	A	70	tight thermal	0.04	0.5
4	2	B	70	tight thermal	0.05	0.5
4	3	C	70	tight thermal	0.05	0.5
4	4	D	70	tight thermal	0.05	0.5
4	5	E	70	tight thermal	0.06	0.5
4	6	F	70	tight thermal	0.05	0.5
4	7	G	70	tight thermal	0.05	0.5
4	8	H	70	tight thermal	0.05	0.5
4	9	I	70	tight thermal	0.05	0.5
4	10	J	70	tight thermal	0.05	0.5
5	1	A	38	medium thermal	0.62	2
5	2	B	38	medium thermal	0.36	2
5	3	C	38	medium thermal	0.37	2
5	4	D	38	medium thermal	0.25	2
5	5	E	38	medium thermal	0.36	2
5	6	F	38	medium thermal	0.51	2
5	7	G	38	medium thermal	0.34	2
5	8	H	38	medium thermal	0.33	2
5	9	I	38	medium thermal	0.34	2
5	10	J	38	medium thermal	0.4	2

LS refinement shell

Resolution: 2.359→2.42 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.271	566	-
R_work	0.234	10365	-
obs	-	-	91.55 %

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	2.5051	0.6619	-0.0413	1.0506	-0.022	1.4615	-0.0183	0.0067	0.0867	0.0155	0.0013	0.0783	-0.2566	-0.0927	0.017	-0.1262	-0.0162	-0.0267	-0.236	0.0368	-0.1583	38.593	-25.1414	-49.1231
2	2.0782	-0.1205	0.1689	0.654	-0.2247	1.4244	-0.0206	-0.0967	0.0498	0.0186	-0.0011	-0.095	-0.1759	0.0938	0.0217	-0.1485	-0.0396	-0.0079	-0.2236	0.0577	-0.2133	50.5213	-28.8164	-41.1367
3	0.9517	0.4469	0.1573	2.3676	0.218	1.8739	-0.0234	-0.0943	-0.2376	0.1416	-0.0002	-0.0666	0.2581	0.034	0.0236	-0.1135	-0.0186	-0.0293	-0.1927	0.0687	-0.1191	48.9267	-39.8225	-34.656
4	1.1731	-0.1329	-0.2822	0.7224	-0.5819	4.3127	0.0568	-0.041	0.1523	0.1384	-0.1421	-0.0116	-0.5112	0.0777	0.0852	-0.1131	-0.1144	-0.0199	-0.1744	0.0364	-0.1237	64.5266	-15.951	-61.7074
5	1.6504	0.3254	-0.507	1.3041	-0.7351	2.694	0.1554	-0.0082	-0.0157	0.0462	-0.3769	-0.2431	-0.3069	0.5777	0.2215	-0.166	-0.1667	-0.0393	-0.0201	0.0898	-0.1179	77.142	-18.0056	-69.2729
6	2.0966	-0.0933	0.3689	1.6987	-0.9101	2.8261	0.1028	-0.1245	-0.296	0.0461	-0.2904	-0.4172	0.0104	0.7865	0.1876	-0.1792	-0.1447	-0.031	0.2131	0.2021	0.019	85.4972	-25.5722	-63.0729
7	3.1967	0.4963	0.5532	0.8415	0.2152	1.8385	0.0626	0.0082	0.2167	0.0283	-0.1003	0.0588	-0.1893	0.0219	0.0377	-0.1486	0.0099	0.0216	-0.1728	0.0376	-0.1667	60.5693	-14.9413	-91.6509
8	2.209	0.0084	0.3447	0.6361	0.2176	1.9418	0.0661	0.3348	-0.04	-0.1049	-0.0847	0.1041	0.064	0.019	0.0186	-0.1536	0.0023	0.0412	-0.1336	0.0255	-0.1849	58.9811	-21.1276	-105.0504
9	2.2664	-0.7009	0.1452	1.2504	-0.2143	1.8167	0.0424	0.3357	-0.2788	-0.1602	-0.0931	-0.0643	0.3223	0.2559	0.0507	-0.0605	0.0788	0.0383	-0.0243	-0.0179	-0.1447	69.5523	-27.4589	-108.9268
10	2.7062	0.3186	-1.6185	1.1282	-0.2015	3.2737	-0.007	0.2322	0.1934	-0.0059	0.0051	0.0499	-0.0621	-0.2159	0.0019	-0.1861	-0.0209	-0.0318	-0.1227	0.0045	-0.1077	32.0446	-23.0441	-97.511
11	2.415	1.129	-0.4588	1.7941	-0.8293	2.7386	-0.1199	0.384	-0.2433	-0.0581	0.1201	0.2231	0.4696	-0.6586	-0.0002	-0.0908	-0.1482	-0.0499	0.0522	-0.011	-0.111	20.8887	-32.7022	-98.97
12	2.7515	0.0896	-0.2755	1.8455	0.0401	3.2293	-0.1428	0.7068	-0.6152	-0.2755	0.1356	-0.043	1.0644	-0.3978	0.0072	0.1841	-0.2339	-0.0272	0.2361	-0.1729	0.0825	22.7477	-41.0875	-108.5581
13	1.8261	0.435	0.5516	1.0792	-0.0157	3.3482	-0.0633	0.1833	0.106	-0.0361	0.0392	0.0624	-0.1083	-0.2369	0.0241	-0.1766	-0.0342	0	-0.1908	0.0346	-0.1039	18.3801	-29.21	-71.2004
14	1.5376	0.4131	0.3057	1.4603	-0.5606	2.6361	-0.0575	-0.1526	-0.1213	0.095	-0.0054	-0.0316	0.2287	-0.2157	0.0629	-0.1984	-0.0444	0.0189	-0.1876	0.0604	-0.0764	15.7016	-37.7165	-59.3208
15	2.154	0.0046	-0.5014	2.4811	0.5422	2.1621	-0.1513	0.005	-0.5648	-0.0041	0.0635	0.0263	0.5703	-0.2603	0.0878	0.0078	-0.1405	0.0531	-0.1055	0.0481	0.0611	10.0127	-48.8662	-62.2923
16	3.0985	0.0749	-1.4656	0.8392	0.4645	2.7035	-0.0263	-0.0416	-0.2571	0.0714	-0.0636	-0.0044	0.4117	0.2452	0.0899	-0.0466	0.0597	-0.0226	-0.0588	-0.0044	-0.1018	146.3407	-27.0304	-6.9044
17	3.1392	-0.0459	-0.5284	0.2727	0.6948	3.6427	0.054	-0.3076	0.2655	0.1389	-0.1008	0.0741	-0.0665	0.3975	0.0468	-0.1284	0.0246	-0.0494	-0.0244	-0.0276	-0.0919	146.9058	-17.1538	4.1876
18	3.4794	0.3939	0.6051	1.5255	-0.4706	4.7585	-0.0989	0.126	0.6425	0.19	-0.2437	-0.143	-0.7269	0.671	0.3426	-0.0253	-0.0728	-0.0785	0.2171	-0.0019	0.0415	156.9398	-9.1354	3.2673
19	2.7368	0.2555	1.0906	1.359	0.4157	2.0832	0.0532	-0.0426	-0.1689	0.041	-0.0515	-0.026	0.2291	0.0831	-0.0017	-0.1079	-0.01	0.0247	-0.2063	-0.0418	-0.1418	119.0586	-19.9587	3.7899
20	1.3641	0.1585	0.7444	1.2243	0.3471	1.6053	-0.0214	-0.0818	0.023	-0.1174	-0.0172	0.2053	-0.0159	-0.2193	0.0387	-0.1122	0.0205	0.0267	-0.1636	-0.0518	-0.1696	107.0665	-11.3629	5.3319
21	1.5278	1.2922	-0.0954	2.2386	0.2141	1.9561	-0.0206	-0.0856	0.193	-0.0392	-0.0851	0.1242	-0.3257	-0.1666	0.1057	-0.0686	0.0388	0.0049	-0.1645	-0.07	-0.0934	109.998	-0.1479	11.2618
22	1.7243	-0.2408	-0.1925	1.4929	1.1492	3.0713	-0.0542	-0.1396	-0.0515	0.1258	-0.0116	0.0433	0.2335	-0.0742	0.0658	-0.0954	-0.046	-0.0146	-0.1955	-0.0085	-0.1444	98.8907	-24.015	-18.1752
23	1.4146	-0.1581	0.047	0.6977	0.3407	2.4579	-0.1222	0.0965	0.1167	-0.1307	0.0456	0.0913	-0.0185	-0.1947	0.0766	-0.1257	-0.0736	-0.0456	-0.155	0.0132	-0.1204	92.0877	-20.4659	-30.841
24	1.6095	-0.3016	0.1207	2.2857	0.7087	1.6136	-0.0495	0.0788	0.4736	-0.1636	-0.0085	0.2652	-0.3151	-0.2538	0.0579	-0.039	-0.0283	-0.1086	-0.0784	0.0036	0.0313	85.3629	-9.4764	-30.0205
25	3.6291	-0.5586	0.1074	0.9431	-0.2422	1.1674	-0.0757	-0.0114	-0.1592	-0.0179	0.0328	-0.0098	0.2483	-0.0579	0.043	-0.0183	-0.0905	0.031	-0.1705	-0.0199	-0.1806	113.8942	-33.5964	-42.6297
26	3.0572	0.112	-0.0851	0.2678	0.1025	1.2798	-0.0812	0.37	0.0085	-0.1047	0.0422	-0.1796	0.1368	0.1406	0.0391	-0.0371	-0.1182	0.0336	-0.0837	-0.0315	-0.1866	122.7086	-31.7365	-54.399
27	2.2205	-0.6917	0.4815	1.813	-0.1782	1.5999	-0.0572	0.5235	0.4018	-0.1334	-0.0378	-0.0686	-0.1155	0.0916	0.0949	0.0021	-0.123	0.0541	0.0477	0.0569	-0.1373	117.5245	-23.9037	-63.2538
28	1.8657	0.1778	0.7479	0.6104	0.5273	3.2626	-0.0749	-0.0752	-0.2698	0.0765	0.0329	0.0449	0.4161	0.0536	0.042	-0.0665	0.0113	0.0567	-0.1074	0.015	-0.0452	143.1926	-35.455	-35.7158
29	1.5418	0.3616	0.2388	0.9564	0.2406	2.1887	-0.0977	-0.1101	-0.1056	0.1269	0.073	-0.1436	0.254	0.3153	0.0247	-0.1273	0.0558	0.0507	-0.0118	-0.0292	-0.0562	156.68	-29.9333	-32.7925
30	1.9256	0.4627	-0.4775	1.6075	-0.8596	2.6087	-0.0781	0.0773	0.1533	-0.0812	0.1161	-0.1283	-0.0061	0.4242	-0.038	-0.1488	0.0026	0.0337	0.0722	-0.0273	-0.0143	162.0166	-24.0545	-42.9462

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 106
2	X-RAY DIFFRACTION	1	A	1308
3	X-RAY DIFFRACTION	2	A	107 - 197
4	X-RAY DIFFRACTION	2	A	1310
5	X-RAY DIFFRACTION	3	A	198 - 307
6	X-RAY DIFFRACTION	3	A	1320 - 1321
7	X-RAY DIFFRACTION	4	B	1 - 106
8	X-RAY DIFFRACTION	4	B	1308
9	X-RAY DIFFRACTION	5	B	107 - 197
10	X-RAY DIFFRACTION	5	B	1310
11	X-RAY DIFFRACTION	6	B	198 - 307
12	X-RAY DIFFRACTION	6	B	1320 - 1321
13	X-RAY DIFFRACTION	7	C	1 - 106
14	X-RAY DIFFRACTION	7	C	1308
15	X-RAY DIFFRACTION	8	C	107 - 197
16	X-RAY DIFFRACTION	8	C	1310
17	X-RAY DIFFRACTION	9	C	198 - 307
18	X-RAY DIFFRACTION	9	C	1320 - 1321
19	X-RAY DIFFRACTION	10	D	1 - 106
20	X-RAY DIFFRACTION	10	D	1308
21	X-RAY DIFFRACTION	11	D	107 - 197
22	X-RAY DIFFRACTION	11	D	1310
23	X-RAY DIFFRACTION	12	D	198 - 307
24	X-RAY DIFFRACTION	12	D	1320 - 1321
25	X-RAY DIFFRACTION	13	E	1 - 106
26	X-RAY DIFFRACTION	13	E	1308
27	X-RAY DIFFRACTION	14	E	107 - 197
28	X-RAY DIFFRACTION	14	E	1310
29	X-RAY DIFFRACTION	15	E	198 - 307
30	X-RAY DIFFRACTION	15	E	1320 - 1321
31	X-RAY DIFFRACTION	16	F	1 - 106
32	X-RAY DIFFRACTION	16	F	1308
33	X-RAY DIFFRACTION	17	F	107 - 197
34	X-RAY DIFFRACTION	17	F	1310
35	X-RAY DIFFRACTION	18	F	198 - 307
36	X-RAY DIFFRACTION	18	F	1320 - 1321
37	X-RAY DIFFRACTION	19	G	1 - 106
38	X-RAY DIFFRACTION	19	G	1308
39	X-RAY DIFFRACTION	20	G	107 - 197
40	X-RAY DIFFRACTION	20	G	1310
41	X-RAY DIFFRACTION	21	G	198 - 308
42	X-RAY DIFFRACTION	21	G	1320 - 1321
43	X-RAY DIFFRACTION	22	H	1 - 106
44	X-RAY DIFFRACTION	22	H	1308
45	X-RAY DIFFRACTION	23	H	107 - 197
46	X-RAY DIFFRACTION	23	H	1310
47	X-RAY DIFFRACTION	24	H	198 - 307
48	X-RAY DIFFRACTION	24	H	1320 - 1321
49	X-RAY DIFFRACTION	25	I	1 - 106
50	X-RAY DIFFRACTION	25	I	1308
51	X-RAY DIFFRACTION	26	I	107 - 197
52	X-RAY DIFFRACTION	26	I	1310
53	X-RAY DIFFRACTION	27	I	198 - 307
54	X-RAY DIFFRACTION	27	I	1320 - 1321
55	X-RAY DIFFRACTION	28	J	1 - 106
56	X-RAY DIFFRACTION	28	J	1308
57	X-RAY DIFFRACTION	29	J	107 - 197
58	X-RAY DIFFRACTION	29	J	1310
59	X-RAY DIFFRACTION	30	J	198 - 307
60	X-RAY DIFFRACTION	30	J	1320 - 1321

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