PDB-2q3e: Structure of human UDP-glucose dehydrogenase complexed with NADH ...

ID or keywords:

Entry

Database: PDB / ID: 2q3e

Title

Structure of human UDP-glucose dehydrogenase complexed with NADH and UDP-glucose

Components

UDP-glucose 6-dehydrogenase

Keywords

OXIDOREDUCTASE / UDP-GLUCOSE 6-DEHYDROGENASE / hexamer / Structural Genomics / Structural Genomics Consortium / SGC

Function / homology

Function and homology information

Formation of the active cofactor, UDP-glucuronate / chondroitin sulfate biosynthetic process / UDP-glucose 6-dehydrogenase / UDP-glucose 6-dehydrogenase activity / UDP-glucuronate biosynthetic process / heparan sulfate proteoglycan biosynthetic process / glycosaminoglycan biosynthetic process / gastrulation with mouth forming second / protein hexamerization / neuron development ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Kavanagh, K.L. / Guo, K. / Bunkoczi, G. / Savitsky, P. / Pilka, E. / Bhatia, C. / Smee, C. / Berridge, G. / von Delft, F. / Wiegelt, J. ...

Citation

Journal: J.Biol.Chem. / Year: 2011
Title: Structure and mechanism of human UDP-glucose 6-dehydrogenase.
Authors: Egger, S. / Chaikuad, A. / Kavanagh, K.L. / Oppermann, U. / Nidetzky, B.

History

Deposition	May 30, 2007	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 3, 2007	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.3	Aug 31, 2011	Group: Database references
Revision 1.4	Oct 30, 2013	Group: Non-polymer description
Revision 1.5	Oct 18, 2017	Group: Refinement description / Category: software / Item: _software.name
Revision 1.6	Jan 31, 2018	Group: Structure summary / Category: audit_author / Item: _audit_author.name
Revision 1.7	Aug 30, 2023	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_initial_refinement_model / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2q3e.cif.gz	1.1 MB	Display	PDBx/mmCIF format
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Validation report

Summary document	2q3e_validation.pdf.gz	8 MB	Display	wwPDB validaton report
Full document	2q3e_full_validation.pdf.gz	8 MB	Display
Data in XML	2q3e_validation.xml.gz	212.3 KB	Display
Data in CIF	2q3e_validation.cif.gz	297.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q3/2q3e ftp://data.pdbj.org/pub/pdb/validation_reports/q3/2q3e	HTTPS FTP

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Related structure data

Related structure data	2qg4C 3itkC 2o3jS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2qg4-5 2qg4-4 2qg4-1 6c5z-d 6c5a-d 6c4j-2 6c4j-1 3khu-d 2qg4-6 2o3j-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) 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	#254 - Feb 2021 Cellulose Synthase similarity (1) #111 - Mar 2009 Hydrogenase similarity (1) #228 - Dec 2018 Directed Evolution of Enzymes similarity (1) #102 - Jun 2008 Lactate Dehydrogenase similarity (1) #93 - Sep 2007 Citrate Synthase similarity (1) #127 - Jul 2010 Crystallins similarity (1)

Deposited unit

A: UDP-glucose 6-dehydrogenase

B: UDP-glucose 6-dehydrogenase

C: UDP-glucose 6-dehydrogenase

D: UDP-glucose 6-dehydrogenase

E: UDP-glucose 6-dehydrogenase

F: UDP-glucose 6-dehydrogenase

G: UDP-glucose 6-dehydrogenase

H: UDP-glucose 6-dehydrogenase

I: UDP-glucose 6-dehydrogenase

J: UDP-glucose 6-dehydrogenase

K: UDP-glucose 6-dehydrogenase

L: UDP-glucose 6-dehydrogenase

hetero molecules

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

1

A: UDP-glucose 6-dehydrogenase

B: UDP-glucose 6-dehydrogenase

C: UDP-glucose 6-dehydrogenase

D: UDP-glucose 6-dehydrogenase

E: UDP-glucose 6-dehydrogenase

F: UDP-glucose 6-dehydrogenase

hetero molecules

defined by author&software
320 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: UDP-glucose 6-dehydrogenase

H: UDP-glucose 6-dehydrogenase

I: UDP-glucose 6-dehydrogenase

J: UDP-glucose 6-dehydrogenase

K: UDP-glucose 6-dehydrogenase

L: UDP-glucose 6-dehydrogenase

hetero molecules

defined by author&software
320 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	115.990, 184.132, 170.943
Angle α, β, γ (deg.)	90.00, 109.23, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Ens-ID: 1 / Refine code: 4

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ILE	ILE	ARG	ARG	A	A	4 - 115	5 - 116
2	1	ILE	ILE	ARG	ARG	B	B	4 - 115	5 - 116
3	1	ILE	ILE	ARG	ARG	C	C	4 - 115	5 - 116
4	1	ILE	ILE	ARG	ARG	D	D	4 - 115	5 - 116
5	1	ILE	ILE	ARG	ARG	E	E	4 - 115	5 - 116
6	1	ILE	ILE	ARG	ARG	F	F	4 - 115	5 - 116
7	1	ILE	ILE	ARG	ARG	G	G	4 - 115	5 - 116
8	1	ILE	ILE	ARG	ARG	H	H	4 - 115	5 - 116
9	1	ILE	ILE	ARG	ARG	I	I	4 - 115	5 - 116
10	1	ILE	ILE	ARG	ARG	J	J	4 - 115	5 - 116
11	1	ILE	ILE	ARG	ARG	K	K	4 - 115	5 - 116
12	1	ILE	ILE	ARG	ARG	L	L	4 - 115	5 - 116
13	2	ILE	ILE	GLU	GLU	A	A	125 - 138	126 - 139
14	2	ILE	ILE	GLU	GLU	B	B	125 - 138	126 - 139
15	2	ILE	ILE	GLU	GLU	C	C	125 - 138	126 - 139
16	2	ILE	ILE	GLU	GLU	D	D	125 - 138	126 - 139
17	2	ILE	ILE	GLU	GLU	E	E	125 - 138	126 - 139
18	2	ILE	ILE	GLU	GLU	F	F	125 - 138	126 - 139
19	2	ILE	ILE	GLU	GLU	G	G	125 - 138	126 - 139
20	2	ILE	ILE	GLU	GLU	H	H	125 - 138	126 - 139
21	2	ILE	ILE	GLU	GLU	I	I	125 - 138	126 - 139
22	2	ILE	ILE	GLU	GLU	J	J	125 - 138	126 - 139
23	2	ILE	ILE	GLU	GLU	K	K	125 - 138	126 - 139
24	2	ILE	ILE	GLU	GLU	L	L	125 - 138	126 - 139
25	3	LEU	LEU	THR	THR	A	A	157 - 211	158 - 212
26	3	LEU	LEU	THR	THR	B	B	157 - 211	158 - 212
27	3	LEU	LEU	THR	THR	C	C	157 - 211	158 - 212
28	3	LEU	LEU	THR	THR	D	D	157 - 211	158 - 212
29	3	LEU	LEU	THR	THR	E	E	157 - 211	158 - 212
30	3	LEU	LEU	THR	THR	F	F	157 - 211	158 - 212
31	3	LEU	LEU	THR	THR	G	G	157 - 211	158 - 212
32	3	LEU	LEU	THR	THR	H	H	157 - 211	158 - 212
33	3	LEU	LEU	THR	THR	I	I	157 - 211	158 - 212
34	3	LEU	LEU	THR	THR	J	J	157 - 211	158 - 212
35	3	LEU	LEU	THR	THR	K	K	157 - 211	158 - 212
36	3	LEU	LEU	THR	THR	L	L	157 - 211	158 - 212
37	4	SER	SER	TYR	TYR	A	A	216 - 286	217 - 287
38	4	SER	SER	TYR	TYR	B	B	216 - 286	217 - 287
39	4	SER	SER	TYR	TYR	C	C	216 - 286	217 - 287
40	4	SER	SER	TYR	TYR	D	D	216 - 286	217 - 287
41	4	SER	SER	TYR	TYR	E	E	216 - 286	217 - 287
42	4	SER	SER	TYR	TYR	F	F	216 - 286	217 - 287
43	4	SER	SER	TYR	TYR	G	G	216 - 286	217 - 287
44	4	SER	SER	TYR	TYR	H	H	216 - 286	217 - 287
45	4	SER	SER	TYR	TYR	I	I	216 - 286	217 - 287
46	4	SER	SER	TYR	TYR	J	J	216 - 286	217 - 287
47	4	SER	SER	TYR	TYR	K	K	216 - 286	217 - 287
48	4	SER	SER	TYR	TYR	L	L	216 - 286	217 - 287
49	5	TRP	TRP	HIS	HIS	A	A	300 - 382	301 - 383
50	5	TRP	TRP	HIS	HIS	B	B	300 - 382	301 - 383
51	5	TRP	TRP	HIS	HIS	C	C	300 - 382	301 - 383
52	5	TRP	TRP	SER	SER	D	D	300 - 381	301 - 382
53	5	TRP	TRP	HIS	HIS	E	E	300 - 382	301 - 383
54	5	TRP	TRP	HIS	HIS	F	F	300 - 382	301 - 383
55	5	TRP	TRP	HIS	HIS	G	G	300 - 382	301 - 383
56	5	TRP	TRP	HIS	HIS	H	H	300 - 382	301 - 383
57	5	TRP	TRP	HIS	HIS	I	I	300 - 382	301 - 383
58	5	TRP	TRP	HIS	HIS	J	J	300 - 382	301 - 383
59	5	TRP	TRP	HIS	HIS	K	K	300 - 382	301 - 383
60	5	TRP	TRP	HIS	HIS	L	L	300 - 382	301 - 383
61	6	VAL	VAL	LYS	LYS	A	A	391 - 465	392 - 466
62	6	VAL	VAL	LYS	LYS	B	B	391 - 465	392 - 466
63	6	VAL	VAL	LYS	LYS	C	C	391 - 465	392 - 466
64	6	VAL	VAL	LYS	LYS	D	D	391 - 465	392 - 466
65	6	VAL	VAL	LYS	LYS	E	E	391 - 465	392 - 466
66	6	VAL	VAL	LYS	LYS	F	F	391 - 465	392 - 466
67	6	VAL	VAL	LYS	LYS	G	G	391 - 465	392 - 466
68	6	VAL	VAL	LYS	LYS	H	H	391 - 465	392 - 466
69	6	VAL	VAL	LYS	LYS	I	I	391 - 465	392 - 466
70	6	VAL	VAL	LYS	LYS	J	J	391 - 465	392 - 466
71	6	VAL	VAL	LYS	LYS	K	K	391 - 465	392 - 466
72	6	VAL	VAL	LYS	LYS	L	L	391 - 465	392 - 466

#1: Protein	UDP-glucose 6-dehydrogenase / UDP-Glc dehydrogenase / UDP-GlcDH / UDPGDH Mass: 52083.418 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: UGDH / Plasmid: pBEN1-SGC / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: O60701, UDP-glucose 6-dehydrogenase
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#3: Chemical	ChemComp-NAI / 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE / NADH Mass: 665.441 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₁H₂₉N₇O₁₄P₂
#4: Chemical	ChemComp-UPG / URIDINE-5'-DIPHOSPHATE-GLUCOSE / URIDINE-5'-MONOPHOSPHATE GLUCOPYRANOSYL-MONOPHOSPHATE ESTER Mass: 566.302 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₅H₂₄N₂O₁₇P₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2745 / 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: 2.76 Å³/Da / Density % sol: 55.38 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 16% PEG 3350, 8% EG, 160 mM NaBr, 80 mM BTP., pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.9999 Å
Detector	Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: May 10, 2007
Radiation	Monochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9999 Å / Relative weight: 1
Reflection	Resolution: 2→50 Å / Num. all: 452865 / Num. obs: 452865 / % possible obs: 99.6 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.9 % / B_iso Wilson estimate: 28 Å² / R_merge(I) obs: 0.089 / Net I/σ(I): 9.7
Reflection shell	Resolution: 2→2.11 Å / Redundancy: 3.9 % / R_merge(I) obs: 0.636 / Mean I/σ(I) obs: 2 / Num. unique all: 65636 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
MAR345		data collection
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2o3j

2o3j

Resolution: 2→49.09 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.952 / SU B: 6.545 / SU ML: 0.102 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.153 / ESU R Free: 0.138 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20521	23473	5.2 %	THIN SHELLS
R_work	0.17163	-	-	-
all	0.17343	429343	-	-
obs	0.17343	429343	100 %	-

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: 26.333 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.82 Å²	0 Å²	2.37 Å²
2-	-	-1.26 Å²	0 Å²
3-	-	-	1 Å²

Refinement step

Cycle: LAST / Resolution: 2→49.09 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	42755	0	972	2745	46472

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	44763
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	29977
X-RAY DIFFRACTION	r_angle_refined_deg	1.234	1.987	60873
X-RAY DIFFRACTION	r_angle_other_deg	0.943	3.001	72971
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.244	5	5544
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.976	24.223	1930
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.539	15	7596
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.948	15	293
X-RAY DIFFRACTION	r_chiral_restr	0.078	0.2	7054
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	49120
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	8796
X-RAY DIFFRACTION	r_nbd_refined	0.194	0.2	8921
X-RAY DIFFRACTION	r_nbd_other	0.185	0.2	31465
X-RAY DIFFRACTION	r_nbtor_refined	0.172	0.2	21880
X-RAY DIFFRACTION	r_nbtor_other	0.082	0.2	22357
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.128	0.2	2676
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	0.09	0.2	8
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.266	0.2	60
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.181	0.2	15
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.647	3	28650
X-RAY DIFFRACTION	r_mcbond_other	0.57	3	11179
X-RAY DIFFRACTION	r_mcangle_it	2.275	5	44553
X-RAY DIFFRACTION	r_scbond_it	3.894	8	18731
X-RAY DIFFRACTION	r_scangle_it	5.266	11	16295
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Number: 5174 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	A	medium positional	0.19	0.5
2	B	medium positional	0.19	0.5
3	C	medium positional	0.21	0.5
4	D	medium positional	0.21	0.5
5	E	medium positional	0.2	0.5
6	F	medium positional	0.19	0.5
7	G	medium positional	0.19	0.5
8	H	medium positional	0.21	0.5
9	I	medium positional	0.21	0.5
10	J	medium positional	0.19	0.5
11	K	medium positional	0.21	0.5
12	L	medium positional	0.19	0.5
1	A	medium thermal	0.72	2
2	B	medium thermal	0.67	2
3	C	medium thermal	0.73	2
4	D	medium thermal	0.65	2
5	E	medium thermal	0.73	2
6	F	medium thermal	0.65	2
7	G	medium thermal	0.67	2
8	H	medium thermal	0.62	2
9	I	medium thermal	0.67	2
10	J	medium thermal	0.62	2
11	K	medium thermal	0.66	2
12	L	medium thermal	0.59	2

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_work	0.238	33139	-
R_free	-	0	-
obs	-	-	100 %

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	0.6443	-0.1295	-0.2239	0.5734	0.2133	0.3955	0.016	0.0309	0.0456	-0.0808	0.0102	-0.0729	0.0092	0.0412	-0.0263	-0.0892	0.0199	-0.0166	-0.1234	-0.0142	-0.1219	-23.668	-10.138	-71.916
2	1.3692	-0.1122	-0.2359	0.413	0.0176	0.3819	-0.0056	-0.2844	0.1109	0.048	0.0178	-0.1561	0.0115	0.1634	-0.0122	-0.1208	0.0095	-0.0468	0.0577	-0.0404	-0.0544	-10.17	-3.336	-36.627
3	0.4994	0.0953	-0.2258	0.7784	-0.2731	0.3295	0.0032	0.0374	0.089	-0.0452	0.0191	0.0671	-0.0425	-0.0594	-0.0223	-0.0617	0.002	-0.0342	-0.1062	0.0137	-0.1033	-59.237	27.447	-61.321
4	0.545	-0.1442	-0.2322	0.9485	0.0808	0.4777	0.0101	-0.1876	0.1995	0.1349	0.0534	-0.0784	-0.0788	0.0446	-0.0635	-0.0307	0.0081	-0.0103	-0.0052	-0.1031	-0.078	-51.103	27.421	-23.673
5	0.8428	-0.104	-0.244	0.54	0.0973	0.3423	-0.0621	0.0419	-0.177	-0.0368	-0.0186	0.1497	0.0941	-0.0995	0.0807	-0.1075	-0.0258	-0.052	-0.0558	-0.0132	-0.0513	-71.491	-23.654	-54.175
6	0.6875	0.0641	-0.1346	0.727	-0.2727	0.6653	-0.0161	-0.1662	-0.1141	0.0987	-0.0583	0.0288	0.1383	0.0032	0.0744	-0.0254	0.0045	0.0035	-0.0017	0.0704	-0.1181	-55.087	-24.88	-19.113
7	0.7591	-0.2374	-0.3155	0.7395	0.2958	0.4414	0.049	0.0461	0.0574	-0.1224	-0.0136	-0.1152	-0.0293	0.0338	-0.0354	-0.069	0.0111	-0.0082	-0.108	-0.0262	-0.0822	5.966	-7.767	8.375
8	1.3797	-0.1576	-0.3279	0.6202	0.0928	0.4695	0.0061	-0.4177	0.0677	0.0697	0.0417	-0.2328	0.0188	0.2691	-0.0479	-0.0984	-0.0084	-0.0557	0.1752	-0.0459	0.0066	19.478	-1.772	43.788
9	0.4505	0.1249	-0.2133	0.8876	-0.2962	0.3528	0.0226	0.0613	0.1184	-0.0595	-0.0002	0.072	-0.0435	-0.0685	-0.0223	-0.0283	0.0021	-0.0269	-0.0963	0.0104	-0.0788	-29.491	29.706	19.916
10	0.7298	-0.0006	-0.3065	0.9351	0.0433	0.5861	0.0739	-0.2126	0.2014	0.1496	-0.0023	-0.0188	-0.1191	0.103	-0.0716	0.0074	-0.0456	0.0111	-0.0186	-0.1017	-0.089	-21.227	28.912	57.594
11	0.9315	-0.0323	-0.2172	0.6032	0.0533	0.3859	-0.0789	0.104	-0.1977	-0.0041	-0.0189	0.1347	0.1259	-0.1401	0.0977	-0.0869	-0.0444	-0.0365	-0.0358	-0.0628	-0.0126	-41.954	-21.44	25.608
12	0.7084	0.1098	-0.2474	0.698	-0.2079	0.7029	-0.0537	-0.1997	-0.2215	0.133	-0.0814	0.0342	0.185	0.0784	0.1351	0.0308	0.0177	0.0236	-0.0052	0.0955	-0.0347	-25.676	-23.542	60.621

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	1 - 466	2 - 467
2	X-RAY DIFFRACTION	2	B	B	1 - 466	2 - 467
3	X-RAY DIFFRACTION	3	C	C	1 - 466	2 - 467
4	X-RAY DIFFRACTION	4	D	D	2 - 466	3 - 467
5	X-RAY DIFFRACTION	5	E	E	2 - 466	3 - 467
6	X-RAY DIFFRACTION	6	F	F	1 - 466	2 - 467
7	X-RAY DIFFRACTION	7	G	G	1 - 466	2 - 467
8	X-RAY DIFFRACTION	8	H	H	2 - 466	3 - 467
9	X-RAY DIFFRACTION	9	I	I	1 - 466	2 - 467
10	X-RAY DIFFRACTION	10	J	J	1 - 466	2 - 467
11	X-RAY DIFFRACTION	11	K	K	1 - 466	2 - 467
12	X-RAY DIFFRACTION	12	L	L	1 - 466	2 - 467

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