PDB-5x1w: PKM2 in complex with compound 5

ID or keywords:

Entry

Database: PDB / ID: 5x1w

Title

PKM2 in complex with compound 5

Components

Pyruvate kinase PKM

Keywords

TRANSFERASE / activator / complex

Function / homology

Function and homology information

positive regulation of cytoplasmic translation / pyruvate kinase / pyruvate kinase activity / histone H3T11 kinase activity / programmed cell death / canonical glycolysis / Glycolysis / positive regulation of sprouting angiogenesis / potassium ion binding / rough endoplasmic reticulum ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 3 Å

Authors

Matsui, Y. / Hanzawa, H.

Citation

Journal: Bioorg. Med. Chem. / Year: 2017
Title: Discovery and structure-guided fragment-linking of 4-(2,3-dichlorobenzoyl)-1-methyl-pyrrole-2-carboxamide as a pyruvate kinase M2 activator
Authors: Matsui, Y. / Yasumatsu, I. / Asahi, T. / Kitamura, T. / Kanai, K. / Ubukata, O. / Hayasaka, H. / Takaishi, S. / Hanzawa, H. / Katakura, S.

History

Deposition	Jan 27, 2017	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	May 31, 2017	Provider: repository / Type: Initial release
Revision 1.1	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_site / struct_site_gen Item: _chem_comp.mon_nstd_flag / _chem_comp.name ..._chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.2	Nov 22, 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	5x1w.cif.gz	753.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5x1w_validation.pdf.gz	2.3 MB	Display	wwPDB validaton report
Full document	5x1w_full_validation.pdf.gz	2.4 MB	Display
Data in XML	5x1w_validation.xml.gz	65.4 KB	Display
Data in CIF	5x1w_validation.cif.gz	90.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x1/5x1w ftp://data.pdbj.org/pub/pdb/validation_reports/x1/5x1w	HTTPS FTP

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Related structure data

Related structure data	5x1vSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6ttf-d 4b2d-d 2g50-1 1a49-2 2vgb-d 3n25-2 3g2g-d 3n25-1 4ip7-d 5x1v-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	#50 - Feb 2004 Glycolytic Enzymes similarity (15) #102 - Jun 2008 Lactate Dehydrogenase similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1)

Deposited unit

A: Pyruvate kinase PKM

B: Pyruvate kinase PKM

C: Pyruvate kinase PKM

D: Pyruvate kinase PKM

hetero molecules

243 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	80.823, 153.486, 94.207
Angle α, β, γ (deg.)	90.00, 103.52, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Refine code: 5

Dom-ID	Component-ID	Ens-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	1	THR	THR	ARG	ARG	A	A	15 - 43	34 - 62
2	1	1	THR	THR	ARG	ARG	B	B	15 - 43	34 - 62
3	1	1	THR	THR	ARG	ARG	C	C	15 - 43	34 - 62
4	1	1	THR	THR	ARG	ARG	D	D	15 - 43	34 - 62
1	1	2	THR	THR	PHE	PHE	A	A	45 - 76	64 - 95
2	1	2	THR	THR	PHE	PHE	B	B	45 - 76	64 - 95
3	1	2	THR	THR	PHE	PHE	C	C	45 - 76	64 - 95
4	1	2	THR	THR	PHE	PHE	D	D	45 - 76	64 - 95
1	2	2	HIS	HIS	SER	SER	A	A	84 - 97	103 - 116
2	2	2	HIS	HIS	SER	SER	B	B	84 - 97	103 - 116
3	2	2	HIS	HIS	SER	SER	C	C	84 - 97	103 - 116
4	2	2	HIS	HIS	SER	SER	D	D	84 - 97	103 - 116
1	3	2	ARG	ARG	THR	THR	A	A	106 - 114	125 - 133
2	3	2	ARG	ARG	THR	THR	B	B	106 - 114	125 - 133
3	3	2	ARG	ARG	THR	THR	C	C	106 - 114	125 - 133
4	3	2	ARG	ARG	THR	THR	D	D	106 - 114	125 - 133
1	4	2	ASP	ASP	LYS	LYS	A	A	238 - 247	257 - 266
2	4	2	ASP	ASP	LYS	LYS	B	B	238 - 247	257 - 266
3	4	2	ASP	ASP	LYS	LYS	C	C	238 - 247	257 - 266
4	4	2	ASP	ASP	LYS	LYS	D	D	238 - 247	257 - 266
1	5	2	ASN	ASN	LEU	LEU	A	A	264 - 297	283 - 316
2	5	2	ASN	ASN	LEU	LEU	B	B	264 - 297	283 - 316
3	5	2	ASN	ASN	LEU	LEU	C	C	264 - 297	283 - 316
4	5	2	ASN	ASN	LEU	LEU	D	D	264 - 297	283 - 316
1	6	2	LYS	LYS	ILE	ILE	A	A	305 - 389	324 - 408
2	6	2	LYS	LYS	ILE	ILE	B	B	305 - 389	324 - 408
3	6	2	LYS	LYS	ILE	ILE	C	C	305 - 389	324 - 408
4	6	2	LYS	LYS	ILE	ILE	D	D	305 - 389	324 - 408
1	1	3	ILE	ILE	ILE	ILE	A	A	156 - 164	175 - 183
2	1	3	ILE	ILE	ILE	ILE	B	B	156 - 164	175 - 183
3	1	3	ILE	ILE	ILE	ILE	C	C	156 - 164	175 - 183
4	1	3	ILE	ILE	ILE	ILE	D	D	156 - 164	175 - 183
1	2	3	SER	SER	LYS	LYS	A	A	172 - 186	191 - 205
2	2	3	SER	SER	LYS	LYS	B	B	172 - 186	191 - 205
3	2	3	SER	SER	LYS	LYS	C	C	172 - 186	191 - 205
4	2	3	SER	SER	LYS	LYS	D	D	172 - 186	191 - 205
1	3	3	LEU	LEU	LEU	LEU	A	A	203 - 211	222 - 230
2	3	3	LEU	LEU	LEU	LEU	B	B	203 - 211	222 - 230
3	3	3	LEU	LEU	LEU	LEU	C	C	203 - 211	222 - 230
4	3	3	LEU	LEU	LEU	LEU	D	D	203 - 211	222 - 230
1	1	4	GLU	GLU	LEU	LEU	A	A	410 - 473	429 - 492
2	1	4	GLU	GLU	LEU	LEU	B	B	410 - 473	429 - 492
3	1	4	GLU	GLU	LEU	LEU	C	C	410 - 473	429 - 492
4	1	4	GLU	GLU	LEU	LEU	D	D	410 - 473	429 - 492
1	2	4	ARG	ARG	PRO	PRO	A	A	489 - 531	508 - 550
2	2	4	ARG	ARG	PRO	PRO	B	B	489 - 531	508 - 550
3	2	4	ARG	ARG	PRO	PRO	C	C	489 - 531	508 - 550
4	2	4	ARG	ARG	PRO	PRO	D	D	489 - 531	508 - 550

NCS ensembles :

ID
1
2
3
4

NCS oper:

ID	Code	Matrix	Vector
1	given	(1, 1), (1, 1), (1)	1
2	given	(2, -0.772632, -0.409501), (2, -0.409224, -0.262965), (2, 0.485361, -0.873589)	0.485127, -0.873719, 0.035598
3	given	(3, 0.099785, 0.948863), (3, 0.9521, -0.178495), (3, 0.289047, 0.260382)	0.299503, 0.248284, -0.921224
4	given	(4, -0.321035, -0.538563), (4, -0.542321, -0.569813), (4, -0.776417, 0.620696)	-0.779029, 0.617415, -0.109144
5	given	(1, 1), (1, 1), (1)	1
6	given	(2, -0.773467, -0.4135), (2, -0.402188, -0.265597), (2, 0.489891, -0.870905)	0.480381, -0.876187, 0.039126
7	given	(3, 0.096728, 0.945051), (3, 0.950623, -0.180679), (3, 0.29489, 0.272459)	0.312286, 0.252332, -0.915864
8	given	(4, -0.322907, -0.546076), (4, -0.546471, -0.559271), (4, -0.772723, 0.623712)	-0.773002, 0.623366, -0.117822
9	given	(1, 1), (1, 1), (1)	1
10	given	(2, -0.79748, -0.259705), (2, -0.316386, -0.588557), (2, 0.513737, -0.765607)	0.54459, -0.743977, 0.387195
11	given	(3, 0.07401, 0.94105), (3, 0.955793, -0.161382), (3, 0.284574, 0.297289)	0.330072, 0.245796, -0.911393
12	given	(4, -0.192873, -0.573828), (4, -0.812178, -0.36182), (4, -0.550605, 0.734716)	-0.795941, 0.45766, -0.396265
13	given	(1, 1), (1, 1), (1)	1
14	given	(2, -0.756724, -0.433153), (2, -0.428159, -0.23761), (2, 0.494012, -0.869437)	0.489639, -0.871907, -0.005653
15	given	(3, 0.115618, 0.950956), (3, 0.956231, -0.184726), (3, 0.268802, 0.248112)	0.286907, 0.226933, -0.930691
16	given	(4, -0.341038, -0.532486), (4, -0.525172, -0.575581), (4, -0.779671, 0.620617)	-0.774694, 0.626818, -0.083352

#1: Protein

Pyruvate kinase PKM / Cytosolic thyroid hormone-binding protein / CTHBP / Opa-interacting protein 3 / OIP-3 / Pyruvate ...

Mass: 60050.102 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: PKM, OIP3, PK2, PK3, PKM2 / Production host:

Escherichia coli (E. coli) / References: UniProt: P14618, pyruvate kinase

#2: Sugar

ChemComp-FBP / 1,6-di-O-phosphono-beta-D-fructofuranose / BETA-FRUCTOSE-1,6-DIPHOSPHATE / FRUCTOSE-1,6-BISPHOSPHATE / 1,6-di-O-phosphono-beta-D-fructose / 1,6-di-O-phosphono-D-fructose / 1,6-di-O-phosphono-fructose

Type: D-saccharide, beta linking / Mass: 340.116 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C₆H₁₄O₁₂P₂

#3: Chemical

ChemComp-7Y0 / 4-[2,3-bis(chloranyl)phenyl]carbonyl-N-[2-[[4-[2,3-bis(chloranyl)phenyl]carbonyl-1-methyl-pyrrol-2-yl]carbonylamino]ethyl]-1-methyl-pyrrole-2-carboxamide

Mass: 620.311 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂₈H₂₂Cl₄N₄O₄

#4: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 62 / 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: 2.37 Å³/Da / Density % sol: 48 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 6.5 / Details: PEG 3350, tryptone, MES

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Data collection

Diffraction	Mean temperature: 93 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU FR-E DW / Wavelength: 1.54 Å
Detector	Type: RIGAKU RAXIS VII / Detector: IMAGE PLATE / Date: Aug 8, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54 Å / Relative weight: 1
Reflection	Resolution: 3→50 Å / Num. obs: 41460 / % possible obs: 92.7 % / Redundancy: 2.4 % / R_sym value: 0.109 / Net I/σ(I): 8.4
Reflection shell	Resolution: 3→3.05 Å / Redundancy: 2.4 % / Mean I/σ(I) obs: 2.4 / Num. unique obs: 2078 / R_sym value: 0.325 / % possible all: 93.3

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Processing

Software

Name	Version	Classification
REFMAC	5.7.0029	refinement
HKL-2000		data reduction
HKL-2000		data scaling
CNS		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5X1V

5x1v

Resolution: 3→20 Å / Cor.coef. F_o:F_c: 0.886 / Cor.coef. F_o:F_c free: 0.821 / SU B: 43.475 / SU ML: 0.377 / Cross valid method: THROUGHOUT / ESU R Free: 0.602 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.28963	4106	9.9 %	RANDOM
R_work	0.2373	-	-	-
obs	0.2425	37346	92.58 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 46.421 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.7 Å²	-0 Å²	-2.15 Å²
2-	-	0.56 Å²	-0 Å²
3-	-	-	2.38 Å²

Refinement step

Cycle: 1 / Resolution: 3→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15685	0	160	62	15907

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	16103
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.566	1.974	21781
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.275	5	2041
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.939	23.903	661
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.98	15	2884
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.075	15	124
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	2499
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	12008
X-RAY DIFFRACTION	r_gen_planes_other
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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	116	MEDIUM POSITIONAL	0.11	0.5
1	2	B	116	MEDIUM POSITIONAL	0.11	0.5
1	3	C	116	MEDIUM POSITIONAL	0.12	0.5
1	4	D	116	MEDIUM POSITIONAL	0.11	0.5
1	1	A	111	LOOSE POSITIONAL	0.34	5
1	2	B	111	LOOSE POSITIONAL	0.32	5
1	3	C	111	LOOSE POSITIONAL	0.28	5
1	4	D	111	LOOSE POSITIONAL	0.29	5
1	1	A	116	MEDIUM THERMAL	2.89	2
1	2	B	116	MEDIUM THERMAL	2.22	2
1	3	C	116	MEDIUM THERMAL	1.21	2
1	4	D	116	MEDIUM THERMAL	1.61	2
1	1	A	111	LOOSE THERMAL	3.08	10
1	2	B	111	LOOSE THERMAL	2.21	10
1	3	C	111	LOOSE THERMAL	1.36	10
1	4	D	111	LOOSE THERMAL	1.63	10
2	1	A	736	MEDIUM POSITIONAL	0.14	0.5
2	2	B	736	MEDIUM POSITIONAL	0.13	0.5
2	3	C	736	MEDIUM POSITIONAL	0.16	0.5
2	4	D	736	MEDIUM POSITIONAL	0.12	0.5
2	1	A	661	LOOSE POSITIONAL	0.58	5
2	2	B	661	LOOSE POSITIONAL	0.51	5
2	3	C	661	LOOSE POSITIONAL	0.55	5
2	4	D	661	LOOSE POSITIONAL	0.61	5
2	1	A	736	MEDIUM THERMAL	2.67	2
2	2	B	736	MEDIUM THERMAL	2.07	2
2	3	C	736	MEDIUM THERMAL	1.47	2
2	4	D	736	MEDIUM THERMAL	1.42	2
2	1	A	661	LOOSE THERMAL	3.01	10
2	2	B	661	LOOSE THERMAL	2.27	10
2	3	C	661	LOOSE THERMAL	1.67	10
2	4	D	661	LOOSE THERMAL	1.59	10
3	1	A	132	MEDIUM POSITIONAL	0.18	0.5
3	2	B	132	MEDIUM POSITIONAL	0.19	0.5
3	3	C	132	MEDIUM POSITIONAL	0.16	0.5
3	4	D	132	MEDIUM POSITIONAL	0.21	0.5
3	1	A	131	LOOSE POSITIONAL	0.59	5
3	2	B	131	LOOSE POSITIONAL	0.59	5
3	3	C	131	LOOSE POSITIONAL	0.47	5
3	4	D	131	LOOSE POSITIONAL	0.59	5
3	1	A	132	MEDIUM THERMAL	3.29	2
3	2	B	132	MEDIUM THERMAL	13.29	2
3	3	C	132	MEDIUM THERMAL	15.29	2
3	4	D	132	MEDIUM THERMAL	5.69	2
3	1	A	131	LOOSE THERMAL	3.26	10
3	2	B	131	LOOSE THERMAL	12.7	10
3	3	C	131	LOOSE THERMAL	14.71	10
3	4	D	131	LOOSE THERMAL	5.65	10
4	1	A	428	MEDIUM POSITIONAL	0.15	0.5
4	2	B	428	MEDIUM POSITIONAL	0.16	0.5
4	3	C	428	MEDIUM POSITIONAL	0.16	0.5
4	4	D	428	MEDIUM POSITIONAL	0.15	0.5
4	1	A	387	LOOSE POSITIONAL	0.73	5
4	2	B	387	LOOSE POSITIONAL	0.63	5
4	3	C	387	LOOSE POSITIONAL	0.65	5
4	4	D	387	LOOSE POSITIONAL	0.65	5
4	1	A	428	MEDIUM THERMAL	2.08	2
4	2	B	428	MEDIUM THERMAL	1.6	2
4	3	C	428	MEDIUM THERMAL	2.3	2
4	4	D	428	MEDIUM THERMAL	1.64	2
4	1	A	387	LOOSE THERMAL	1.98	10
4	2	B	387	LOOSE THERMAL	1.79	10
4	3	C	387	LOOSE THERMAL	2.67	10
4	4	D	387	LOOSE THERMAL	1.75	10

LS refinement shell

Resolution: 3→3.076 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.326	312	-
R_work	0.293	2672	-
obs	-	-	93.19 %

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	0.4849	0.0623	0.1337	0.0542	-0.0388	0.1488	0.0415	0.0813	0.1203	0.0358	-0.059	0.0114	0.0499	0.0386	0.0175	0.3254	0.043	0.0337	0.4532	0.0507	0.4222	22.6247	19.0313	6.2729
2	1.1678	0.4317	0.2901	2.1303	0.1279	0.7028	0.1839	0.6681	-0.0197	-0.1469	-0.0804	0.1761	0.211	-0.1016	-0.1035	0.263	0.0946	-0.0065	0.7476	-0.036	0.0505	12.6494	5.2104	-28.0771
3	0.3568	-0.0806	0.1321	0.305	0.0158	0.1801	0.0599	-0.0233	-0.0251	-0.0429	-0.0362	0.0648	0.0451	0.0238	-0.0237	0.4585	-0.0002	-0.0307	0.3408	-0.0115	0.4039	10.7409	-33.6952	31.5382
4	1.5314	-0.3135	0.5998	1.2295	0.1945	2.172	0.0129	0.0601	0.0022	0.037	-0.1281	-0.0957	0.0651	0.2712	0.1152	0.3443	0.0248	0.0504	0.3575	0.0389	0.4311	45.6299	-44.6838	41.1025
5	0.1942	0.2372	-0.0335	0.6137	0.0271	0.3834	0.0414	0.0128	-0.0055	0.0755	-0.0828	-0.0215	0.033	0.0475	0.0414	0.4182	-0.0052	-0.0193	0.3858	-0.006	0.366	32.4288	-4.6055	46.1945
6	0.6755	0.7881	-0.7796	1.7123	0.0912	2.3088	0.0694	-0.1826	0.0825	0.3343	-0.2038	0.2711	0.3361	-0.0122	0.1344	0.4699	-0.1392	0.0975	0.3865	-0.0241	0.24	8.6077	-21.1275	72.3568
7	0.4395	0.1315	0.0727	0.4055	-0.2101	0.1612	0.0397	0.0131	-0.0173	-0.0655	0.0171	0.0367	0.0489	0.0031	-0.0568	0.3747	0.0261	-0.008	0.4364	0.0002	0.3764	-11.3813	-0.2527	5.8969
8	3.0243	1.1766	0.2769	1.669	-0.9882	1.0202	-0.2435	0.0503	0.6161	-0.075	0.1153	0.1044	-0.0431	-0.0998	0.1282	0.3014	0.0775	0.0349	0.2945	-0.0024	0.5242	-15.4454	37.0344	4.2715

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	B	14 - 116
2	X-RAY DIFFRACTION	1	B	219 - 531
3	X-RAY DIFFRACTION	2	B	117 - 218
4	X-RAY DIFFRACTION	3	C	14 - 116
5	X-RAY DIFFRACTION	3	C	219 - 531
6	X-RAY DIFFRACTION	4	C	117 - 218
7	X-RAY DIFFRACTION	5	D	14 - 116
8	X-RAY DIFFRACTION	5	D	219 - 531
9	X-RAY DIFFRACTION	6	D	117 - 218
10	X-RAY DIFFRACTION	7	A	14 - 116
11	X-RAY DIFFRACTION	7	A	219 - 531
12	X-RAY DIFFRACTION	8	A	117 - 218

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