PDB-3hqp: Crystal structure of Leishmania mexicana pyruvate kinase (LmPYK) ...

Basic information

• Entry: Database: PDB / ID: 3hqp
• Title: Crystal structure of Leishmania mexicana pyruvate kinase (LmPYK) in complex with ATP, Oxalate and fructose 2,6 bisphosphate
• Components: Pyruvate kinase
• Keywords: TRANSFERASE / TIM BARREL / T-STATE ENZYME / Allosteric enzyme / Glycolysis / Kinase / Magnesium / Metal-binding / Pyruvate

Function / homology

Function:

pyruvate kinase / pyruvate kinase activity / potassium ion binding / kinase activity / magnesium ion binding / ATP binding

Domain/homology:

PK beta-barrel domain-like / M1 Pyruvate Kinase; Domain 3 / Pyruvate kinase, C-terminal domain / Pyruvate Kinase; Chain: A, domain 1 / Pyruvate kinase, active site / Pyruvate kinase active site signature. / Pyruvate kinase / Pyruvate kinase, barrel / Pyruvate kinase, insert domain superfamily / Pyruvate kinase, barrel domain / Pyruvate kinase, C-terminal / Pyruvate kinase, C-terminal domain superfamily / Pyruvate kinase, alpha/beta domain / Pyruvate kinase-like, insert domain superfamily / Phosphoenolpyruvate-binding domains / Pyruvate kinase-like domain superfamily / Pyruvate/Phosphoenolpyruvate kinase-like domain superfamily / TIM Barrel / Alpha-Beta Barrel / Beta Barrel / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta

Component:

ADENOSINE-5'-TRIPHOSPHATE / 2,6-di-O-phosphono-beta-D-fructofuranose / : / OXALATE ION / Pyruvate kinase

• Biological species: Leishmania mexicana (eukaryote)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3 Å
• Authors: Morgan, H.P. / Walkinshaw, M.D.
• Citation: Journal: J.Biol.Chem. / Year: 2010; Title: The allosteric mechanism of pryuvate kinase from Leishmania mexicana: a rock and lock model; Authors: Morgan, H.P. / McNae, I.W. / Nowicki, M.W. / Hannaert, V. / Michels, P.A.M. / Fothergill-Gilmore, L.A. / Walkinshaw, M.D.

History

Deposition	Jun 8, 2009	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Feb 16, 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 / Structure summary Category: chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / pdbx_struct_conn_angle / struct_conn / struct_site / struct_site_gen Item: _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _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_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_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_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
Revision 1.3	Nov 1, 2023	Group: Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: Pyruvate kinase

B: Pyruvate kinase

C: Pyruvate kinase

D: Pyruvate kinase

E: Pyruvate kinase

F: Pyruvate kinase

G: Pyruvate kinase

H: Pyruvate kinase

I: Pyruvate kinase

J: Pyruvate kinase

K: Pyruvate kinase

L: Pyruvate kinase

M: Pyruvate kinase

N: Pyruvate kinase

O: Pyruvate kinase

P: Pyruvate kinase

hetero molecules

Summary:

• 888 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	888,390	130
Polymers	871,487	16
Non-polymers	16,903	114
Water	73,862	4100

1

A: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

2

B: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

3

C: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

4

D: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

5

E: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,622	9
Polymers	54,468	1
Non-polymers	1,154	8
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

6

F: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

7

G: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,622	9
Polymers	54,468	1
Non-polymers	1,154	8
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

8

H: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

9

I: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,714	10
Polymers	54,468	1
Non-polymers	1,246	9
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

10

J: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,622	9
Polymers	54,468	1
Non-polymers	1,154	8
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

11

K: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

12

L: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

13

M: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

14

N: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

15

O: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	54,978	5
Polymers	54,468	1
Non-polymers	510	4
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

16

P: Pyruvate kinase

hetero molecules

Summary:

• defined by author&software
• 55.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,530	8
Polymers	54,468	1
Non-polymers	1,062	7
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Method	PISA

Unit cell

Length a, b, c (Å)	127.486, 151.140, 160.319
Angle α, β, γ (deg.)	89.73, 80.17, 71.64
Int Tables number	1
Space group name H-M	P1

Components

Protein / Sugars , 2 types, 32 molecules A B C D E F G H I J K L M N O P

#1: Protein

A B C D E F G H I J K L M N O P
Pyruvate kinase / PK

Details:

Mass: 54467.934 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Leishmania mexicana (eukaryote) / Strain: NHOM/B2/84/BEL46 / Gene: PYK / Plasmid: pET3A_lmPYK / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)pLysS / References: UniProt: Q27686, pyruvate kinase

#5: Sugar

A-700 B-700 C-700 D-700 E-700 F-700 G-700 H-700 I-700 J-700 K-700 L-700 M-700 N-700 O-700 P-700
ChemComp-FDP / 2,6-di-O-phosphono-beta-D-fructofuranose / FRUCTOSE-2,6-DIPHOSPHATE / 2,6-di-O-phosphono-beta-D-fructose / 2,6-di-O-phosphono-D-fructose / 2,6-di-O-phosphono-fructose

Details:

Type: D-saccharide, beta linking / Mass: 340.116 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Formula: C₆H₁₄O₁₂P₂

Identifier:

Identifier	Type	Program
b-D-Fruf2PO36PO3	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0

Non-polymers , 6 types, 4198 molecules

#2: Chemical

A-500 A-502 B-500 B-502 C-500 C-502 D-500 D-502 E-500 E-502 F-500 F-502 G-500 G-502 H-500 H-502 I-500 I-502 J-500 J-502 ...
ChemComp-MG / MAGNESIUM ION

Details:

Mass: 24.305 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: Mg

#3: Chemical

A-504 A-499 B-504 B-499 C-504 C-499 D-504 D-499 E-504 E-501 F-504 F-499 G-504 G-501 H-504 H-499 I-504 I-503 J-504 J-501 ...
ChemComp-K / POTASSIUM ION

Details:

Mass: 39.098 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: K

#4: Chemical

A-510 B-510 C-510 D-510 E-510 F-510 G-510 H-510 I-510 J-510 K-510 L-510 M-510 N-510 P-510
ChemComp-OXL / OXALATE ION

Details:

Mass: 88.019 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₂O₄

#6: Chemical

A-1001 B-1001 C-1001 D-1001 E-1001 F-1001 G-1001 H-1001 I-1001 J-1001 K-1001 L-1001 M-1001 N-1001 P-1001
ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE

Details:

Mass: 507.181 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Comment: ATP, energy-carrying molecule*YM

#7: Chemical

E-499 G-499 I-499 I-501 J-499 O-499
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃

#8: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 4100 / Source method: isolated from a natural source / Formula: H₂O

Details

• Sequence details: THE SEQUENCE OF L. MEXICANA PYRUVATE KINASE HAS BEEN DETERMINED IN THE LABORATORY OF PROF. PAUL MICHELS, PUBLISHED AND DEPOSITED IN GENBANK. HOWEVER, THE SEQUENCE AS APPEARED IN GENBANK CONTAINED ERRORS. THE CORRECTION HAS BEEN INFORMED TO GENBANK WITH THE ACCESSION CODE X74944 AND IT WILL BE FILTRATED TO UNIPROT AT A LATER TIME.

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.31 ų/Da / Density % sol: 62.84 %
• Crystal grow: Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.2 ; Details: 10-16% PEG8000, 20mM triethanolamine-HCl, 50mM MgCl2, 100mM KCl, 10-15% glycerol, pH7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.98 Å
• Detector: Type: MAR CCD 165 mm / Detector: CCD / Date: Mar 7, 2008 / Details: mirrors
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.98 Å / Relative weight: 1
• Reflection: Resolution: 2.3→41.96 Å / Num. all: 913876 / Num. obs: 470114 / % possible obs: 94.7 % / Observed criterion σ(F): 2.3 / Observed criterion σ(I): 2.3 / Redundancy: 1.9 % / B_iso Wilson estimate: 41.2 Ų / R_merge(I) obs: 0.095 / Net I/σ(I): 8.2
• Reflection shell: Resolution: 2.3→2.42 Å / Redundancy: 1.3 % / R_merge(I) obs: 0.638 / Mean I/σ(I) obs: 1.3 / Num. unique all: 65953 / % possible all: 90.8

Processing

Software

Name	Version	Classification
DNA		data collection
PHASER		phasing
REFMAC	5.2.0019	refinement
SCALA		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1PKL

1pkl

Resolution: 2.3→34.46 Å / Cor.coef. F_o:F_c: 0.953 / Cor.coef. F_o:F_c free: 0.92 / SU B: 14.519 / SU ML: 0.195 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.285 / ESU R Free: 0.231 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.25198	23579	5 %	RANDOM
Rwork	0.19841	-	-	-
obs	0.20111	446260	94.63 %	-

• 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: 42.789 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-2.77 Å2	0.29 Å2	0.16 Å2
2-	-	-0.41 Å2	-0.84 Å2
3-	-	-	2.95 Å2

Refinement step

Cycle: LAST / Resolution: 2.3→34.46 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	60784	0	973	4100	65857

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.022	62866
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.106	1.969	85173
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.96	5	7984
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.789	24.768	2764
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.234	15	10758
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.527	15	385
X-RAY DIFFRACTION	r_chiral_restr	0.069	0.2	9839
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	46744
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.182	0.2	31347
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.294	0.2	43418
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.135	0.2	4325
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.21	0.2	47
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.188	0.2	101
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.14	0.2	21
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	0.254	1.5	39600
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.492	2	64019
X-RAY DIFFRACTION	r_scbond_it	0.87	3	23537
X-RAY DIFFRACTION	r_scangle_it	1.391	4.5	21154
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.3→2.359 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.337	1690	-
Rwork	0.29	31343	-
obs	-	-	89.87 %

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	1.5363	-0.244	0.3989	2.5498	-0.8253	2.5667	0.038	0.2361	0.2459	-0.3127	-0.1829	0.6981	-0.3	-0.534	0.1448	-0.0756	0.1865	-0.2577	0.1247	-0.1452	0.6772	-32.9314	57.5118	-1.375
2	5.1716	2.0235	1.9601	2.8755	-0.4338	1.4349	-0.2247	0.7241	-0.0094	-1.0287	0.2176	0.3336	0.1839	-0.6576	0.0071	0.6413	0.1037	-0.2052	0.606	-0.1445	0.6228	-46.7299	37.7048	-15.7223
3	4.8919	-0.7478	3.4273	0.1143	-0.52	5.6182	0.0434	0.9843	0.0147	-1.0102	-0.1955	0.2273	-0.0874	0.0241	0.1521	0.4202	0.1987	-0.1719	0.4559	-0.1455	0.4341	-24.3321	48.8252	-16.2821
4	1.8748	0.6438	-0.2795	1.3911	0.1802	0.6684	0.0343	0.321	0.3211	-0.3279	-0.1275	0.3782	-0.196	-0.2438	0.0932	0.1172	0.1183	-0.1318	0.0954	-0.0428	0.417	-17.0857	56.0072	1.9483
5	1.2762	0.2418	-0.0415	1.1045	0.0657	0.5082	-0.0167	0.1178	0.1113	-0.1881	0.0862	-0.1241	-0.0007	0.2147	-0.0695	0.1273	-0.0122	0.0603	0.0691	-0.0949	0.3222	39.5451	49.1597	17.8112
6	2.2284	-1.1818	0.7428	3.6535	-1.1427	1.7997	-0.0405	-0.4814	0.038	0.5673	0.0711	-0.3605	-0.1142	0.1221	-0.0306	0.0903	-0.0504	-0.0231	0.197	-0.177	0.3019	44.0335	46.8831	38.8333
7	1.1618	-0.1392	0.0259	1.2089	0.0724	0.6996	0.0239	-0.0639	0.0782	-0.0811	0.0324	0.0673	-0.039	-0.0307	-0.0563	0.1497	-0.035	0.0439	0.0575	-0.0451	0.2818	23.6774	49.9201	17.2337
8	2.4682	0.0774	-0.292	0.6683	0.0185	1.548	0.1883	0.4636	0.2306	-0.4368	-0.1142	0.1318	-0.0809	-0.0451	-0.0741	0.3293	0.0053	0.03	0.0276	0.0717	0.3261	16.333	64.1533	-0.9157
9	1.9978	-0.8131	-0.6832	0.6618	0.2118	0.368	-0.0075	0.1064	-0.1902	-0.125	-0.0726	0.243	0.0036	-0.1809	0.08	-0.122	-0.0201	-0.0052	0.1035	-0.2498	0.5737	-44.6995	30.9322	21.2006
10	2.2438	-1.7389	0.6632	3.1644	-1.1421	1.7015	-0.1432	-0.0589	0.4819	0.236	-0.1748	-0.1326	-0.3278	-0.1403	0.318	-0.1067	-0.0214	0.022	0.1294	-0.2769	0.6193	-48.3623	46.2671	31.881
11	2.2165	-0.2758	-0.1582	1.7573	0.1808	0.8638	-0.0125	-0.0083	-0.0755	0.0214	-0.1219	0.3208	-0.0388	-0.1013	0.1344	-0.1104	-0.0141	0.0201	0.0402	-0.1887	0.4766	-30.6254	33.7669	22.2564
12	3.0708	-0.0182	0.1826	1.4054	0.6737	1.6043	-0.069	-0.1734	-0.2916	0.0126	-0.0393	0.3072	0.1948	-0.0918	0.1083	-0.0292	-0.0474	0.0811	-0.0027	-0.0955	0.4464	-18.2865	11.7739	23.5774
13	1.2532	-0.3862	0.1238	1.9958	-0.3443	0.6881	-0.0796	-0.2544	-0.0419	0.2477	0.1118	-0.1017	0.0863	0.1304	-0.0323	0.1061	-0.0427	-0.0043	0.0412	-0.0533	0.2727	30.8124	14.0798	24.4475
14	4.6278	2.1693	-0.9874	5.6997	-0.3812	3.0213	-0.054	0.4825	-0.1555	-0.6274	0.0247	-0.8027	0.0837	0.5978	0.0293	0.0541	0.0255	0.1497	0.1094	-0.0729	0.4224	49.4912	19.0351	1.33
15	1.0332	-0.0886	-0.0557	1.9462	0.2602	0.6927	-0.0258	0.139	-0.068	-0.2136	-0.0287	0.0115	0.0241	0.0357	0.0545	0.1134	-0.0278	0.0224	0.0658	-0.0562	0.2598	26.5666	16.101	11.8645
16	2.1363	0.2782	0.0265	1.2306	0.2038	0.4454	-0.0435	-0.2028	-0.1065	0.1989	-0.0159	0.2076	0.0562	0.0028	0.0594	0.0979	-0.0325	0.0708	0.0646	-0.0367	0.2811	8.996	13.1894	27.2039
17	2.3219	-1.4359	0.2227	1.3891	0.1544	2.7276	-0.2643	0.0548	0.1099	-0.1428	0.1093	0.3554	-0.7136	-0.141	0.155	0.3823	0.1339	0.0442	-0.1168	0.043	-0.0679	-38.3766	-46.3603	24.1709
18	6.6235	-0.4589	-0.9878	1.9502	1.0055	3.3374	-0.3513	-0.2441	-0.7249	-0.1755	0.0543	0.9169	0.2998	-1.0976	0.297	0.5161	0.2622	0.1518	0.5073	0.0721	0.4757	-66.5	-54.966	33.617
19	2.4505	-0.7146	0.4049	0.8106	0.4011	1.5683	-0.2052	-0.3916	-0.3911	0.0871	0.1198	0.2535	-0.3294	-0.3404	0.0854	0.2616	0.1038	0.0998	-0.002	0.059	0.0344	-38.3809	-53.6859	34.1202
20	3.5641	-0.5708	0.4645	1.5378	-0.1284	1.4348	-0.0524	0.3074	-0.1144	-0.124	0.1274	-0.0981	-0.5462	0.2117	-0.075	0.3131	-0.0992	0.0765	0.0286	-0.027	-0.0363	-13.2689	-52.4925	26.2286
21	1.2547	-0.1238	-0.1453	0.5342	0.8192	2.7697	-0.0785	0.145	-0.2968	0.048	0.3113	-0.1331	-0.0865	0.9291	-0.2328	0.0498	-0.0427	0.0266	0.4352	-0.1447	-0.1281	27.1322	-60.4424	62.9739
22	0.9875	-0.4054	1.3132	0.9662	0.2887	5.4923	-0.2081	0.0973	0.1086	-0.1413	0.2652	-0.0314	-0.8109	0.798	-0.0572	0.1839	-0.3687	0.0155	0.4815	-0.1583	-0.0563	27.9603	-44.5327	65.328
23	1.3077	0.2194	0.817	0.2566	0.141	2.5428	-0.1202	-0.1176	-0.2347	-0.0479	0.1188	-0.0596	-0.3229	0.3057	0.0014	0.181	-0.0269	0.0142	0.3167	-0.1237	-0.0993	10.6574	-58.4436	61.589
24	4.856	-1.0901	1.4057	2.6225	-0.3484	2.3708	-0.0909	0.1443	-0.4003	-0.0593	0.2018	0.0262	-0.2331	0.5672	-0.1109	0.0877	-0.1252	0.0631	0.1736	-0.1502	-0.0527	6.9624	-62.1168	37.3867
25	1.2466	-0.1807	-0.9789	0.05	0.4114	3.82	-0.4911	-0.5467	0.3019	-0.0246	0.1244	0.4046	-0.7486	-0.7841	0.3668	0.4254	0.4433	-0.1649	0.3806	-0.2441	0.5103	-51.8497	-31.749	57.5315
26	2.2345	-4.5881	1.0862	11.6216	0.0893	2.9725	0.0584	0.3569	1.6468	-0.472	-0.1885	-0.0251	-0.3718	0.2703	0.1301	0.6771	-0.0017	0.0039	0.6776	0.0026	0.6831	-47.6782	-11.8085	36.6333
27	0.3814	-1.9206	-0.6635	10.0969	2.1874	4.2689	0.1215	-0.5516	0.8017	-0.112	0.0779	-0.0581	-0.5873	0.1348	-0.1994	0.5429	0.2488	-0.1571	0.4671	-0.2948	0.5009	-38.1464	-19.3307	59.7975
28	0.7426	0.6428	0.6969	0.6013	0.3226	2.4041	-0.0661	-0.3813	0.0416	-0.1771	-0.148	0.2537	-0.5381	-0.4627	0.2141	0.3612	0.3947	-0.0438	0.3072	-0.1361	-0.0094	-39.531	-39.4426	65.5654
29	1.3101	-0.3215	0.01	0.9822	-0.1205	2.7437	0.0068	-0.1832	-0.0259	0.0749	-0.0283	-0.2455	-0.0663	0.4655	0.0216	0.1241	0.0076	0.0047	0.3603	-0.0961	-0.0437	3.922	-61.9334	90.9928
30	5.4402	-5.5584	1.7848	6.561	0.2795	5.6018	0.4629	-0.5284	-1.259	0.8771	0.0539	-0.3598	0.8807	0.4596	-0.5168	0.5493	-0.0015	-0.001	0.5491	0.0001	0.5493	16.9587	-90.3115	85.8693
31	6.7514	-1.3322	-3.2201	0.2901	0.3911	3.7269	-0.251	0.2437	-1.0845	0.1765	-0.0676	0.0249	0.9407	0.2597	0.3187	0.4752	0.1503	-0.015	0.4437	-0.0914	0.4658	11.7211	-87.0128	81.5358
32	1.5063	-0.6246	-0.1179	0.9694	0.1292	1.4521	0.019	-0.1071	-0.1122	0.0375	0.0351	0.1021	-0.0986	-0.0053	-0.0541	0.1559	-0.0056	0.0205	0.2332	-0.0185	-0.0081	-8.6325	-58.6992	84.3233
33	1.4143	-0.1844	-0.5977	0.9416	0.4156	2.0045	-0.0883	-0.1378	0.1719	0.1608	0.0458	0.2467	0.1425	-0.0788	0.0426	0.0961	-0.0665	0.0074	0.0344	0.0146	0.1621	-3.755	-23.4817	3.8488
34	3.5474	0.2755	1.4522	1.3132	0.4442	5.1156	-0.0281	0.2162	0.8587	-0.2107	-0.1817	0.5102	-0.6706	-0.8447	0.2098	0.0351	0.1686	-0.017	0.137	0.0537	0.5163	-21.3566	-6.4686	-12.5644
35	0.8046	-0.0448	0.0672	1.2076	0.3823	0.9717	0.047	0.0945	0.4439	-0.1066	-0.0353	0.0514	-0.1116	-0.035	-0.0117	0.1541	-0.0098	0.009	0.0469	0.0632	0.2073	0.3384	-15.3989	-4.8828
36	2.3826	0.2808	0.1071	0.9178	0.2104	0.4898	0.0023	-0.1658	0.1342	0.1158	0.034	-0.0139	0.1485	0.0725	-0.0363	0.171	-0.004	0.0106	0.0724	0.0285	0.103	19.2044	-25.4245	6.673
37	1.1225	0.6083	0.5687	0.3339	0.3719	1.2356	-0.0814	-0.0857	0.5698	0.0609	0.0408	-0.3341	-0.1015	0.0743	0.0406	0.116	-0.012	-0.0031	0.2267	-0.0151	0.1139	66.0769	-25.1279	-7.0378
38	2.5291	-0.1137	-0.308	1.2884	-0.0804	2.1991	-0.0875	0.3084	-0.3467	-0.0597	0.08	-0.1838	0.1339	-0.1883	0.0075	0.1351	-0.0047	-0.0181	0.2385	-0.0164	0.1171	79.6662	-47.405	-21.8902
39	1.7143	-0.6029	0.1972	1.4324	-0.161	1.2198	-0.0538	0.0225	-0.0754	0.0519	0.118	-0.0036	0.1192	0.0795	-0.0643	0.1486	0.0067	-0.0137	0.1994	0.0124	-0.0182	60.1944	-36.3917	-11.5922
40	1.851	-0.106	-0.5565	0.6709	0.0545	0.7931	-0.0283	-0.1588	0.3386	0.0516	0.1006	-0.0169	-0.0083	0.104	-0.0723	0.1462	0.0045	-0.0194	0.1418	-0.0248	0.1267	47.1103	-22.1082	1.1756
41	1.6164	0.3301	-0.2934	0.6775	-0.0716	0.7057	0.0262	0.2481	0.0022	-0.0079	-0.008	0.2017	0.0287	-0.1039	-0.0182	0.1127	-0.0058	-0.0328	0.1177	0.0106	0.0736	-15.0898	-43.2724	-21.7378
42	2.6383	0.2027	0.1813	1.9479	0.5496	3.0159	-0.0552	0.3838	-0.438	0.0421	-0.0157	-0.0615	0.3972	0.0443	0.071	0.1881	-0.034	0.0001	0.1375	-0.0225	0.0877	-2.7722	-53.8856	-30.1279
43	1.3532	0.2617	-0.4053	0.6745	-0.0818	0.6376	0.0063	0.1658	0.1802	0.0098	-0.0179	0.0578	-0.0118	-0.02	0.0116	0.1771	0.0002	-0.0402	0.2042	0.0944	-0.0206	4.5909	-33.1361	-28.8965
44	4.1321	0.6517	-0.7955	2.6882	-0.3111	1.361	-0.0249	0.6793	0.1419	-0.3519	0.0305	0.1046	-0.1561	-0.1606	-0.0056	0.1659	0.0105	-0.064	0.3638	0.1623	-0.155	9.6902	-31.9874	-50.7826
45	1.7521	-0.7685	-0.407	0.4259	0.5967	2.4316	0.072	0.3352	0.1258	-0.2442	-0.0161	-0.2835	0.1045	0.2879	-0.0559	0.0627	-0.0176	0.0379	0.334	0.0562	-0.0134	60.2815	-25.9572	-45.7342
46	6.4688	-0.7547	2.5466	1.5293	1.0733	6.2427	-0.3877	0.3119	0.7547	-0.2791	0.4047	-0.5105	-1.5914	1.2322	-0.017	0.3374	-0.4788	0.1414	0.2584	0.1181	0.302	74.6322	-2.6368	-35.5944
47	1.4248	0.301	-0.0382	1.59	0.3589	1.5021	0.047	0.1581	0.4958	-0.1527	0.0652	-0.0925	-0.2601	0.0828	-0.1122	0.1578	-0.0266	0.0472	0.229	0.1737	0.0482	54.0066	-15.8705	-39.3308
48	2.501	0.0134	-0.1254	0.9117	-0.1731	0.9585	0.0409	0.3007	-0.0742	-0.1634	0.0578	-0.044	0.0746	-0.0193	-0.0987	0.1755	0.0011	-0.0088	0.2903	0.1027	-0.1082	39.596	-31.8388	-47.0621
49	1.8161	-0.4198	0.3738	3.4673	0.4038	0.5591	0.077	-0.128	-0.2646	0.2186	-0.0232	0.5258	-0.1485	-0.2078	-0.0537	0.1243	0.0224	0.0084	0.3524	0.0037	0.3022	-28.9811	78.7862	-54.1585
50	12.282	-0.5309	8.0628	3.6146	1.2478	6.0026	0.1878	0.797	-0.0384	-1.0632	0.236	-0.0195	0.0097	-0.6997	-0.4238	0.6603	0.001	-0.0022	0.6623	-0.0012	0.6596	-43.0023	77.5103	-80.9177
51	6.8819	1.1797	3.9294	2.7045	0.6637	2.2436	-0.2148	0.8786	-0.5233	-0.7914	0.2475	0.5644	-0.0411	-0.0076	-0.0327	0.5093	0.0104	0.0015	0.5037	0.003	0.5021	-36.8511	77.956	-79.3131
52	2.0594	-0.5523	0.3169	1.825	-0.351	0.9545	-0.0177	-0.0261	-0.3379	0.1461	0.0938	0.2565	0.1952	0.0077	-0.0761	0.248	0.0361	0.0287	0.2227	0.0105	0.138	-16.0504	70.2741	-52.8244
53	2.0363	-0.4392	0.5913	2.673	0.1079	0.3954	-0.0336	-0.2428	-0.5667	0.0936	0.2421	-0.3524	0.0449	0.2286	-0.2086	0.4687	0.1952	-0.1227	0.4489	0.2203	0.4454	26.0398	34.2797	-37.1249
54	0.364	-1.411	1.1055	5.8173	-4.3978	3.3938	0.0614	-0.4975	-0.4771	1.1704	0.2673	0.3248	0.5177	-0.1336	-0.3287	0.7164	-0.0011	0.0004	0.7164	-0.0003	0.7168	22.404	11.1597	-21.4731
55	1.1039	-1.1536	1.3648	1.2064	-1.4294	1.6991	0.0713	-1.1366	0.4098	0.8093	-0.4337	0.9217	0.2444	-0.3819	0.3623	0.5929	0.0014	-0.0003	0.5943	0.0024	0.5933	12.8127	32.7321	-24.2665
56	2.5966	-1.3596	0.0066	3.5264	-0.1479	1.0576	-0.1139	-0.3236	-0.194	0.1812	0.2062	-0.1173	0.0196	-0.0085	-0.0924	0.2311	0.1952	-0.0828	0.2016	0.1248	0.023	14.239	46.0616	-41.7134
57	2.2564	0.7847	0.841	3.8325	0.0668	0.3278	0.1614	0.2921	-0.324	-0.2358	0.0089	0.6327	0.0184	-0.1103	-0.1703	0.6441	-0.0487	-0.0455	0.6029	0.0081	0.6302	-51.1494	48.3103	-59.9863
58	4.2807	1.2708	-0.3081	0.8335	-0.2655	0.0885	0.1279	-0.8157	0.179	0.1939	-0.4505	0.4634	-0.1322	-0.4972	0.3227	0.7145	-0.001	0.0006	0.717	-0.0002	0.7141	-57.5289	56.7549	-39.7487
59	2.5473	0.2693	0.0114	0.3531	0.0176	0.0009	0.0213	-0.17	-0.6081	0.0168	0.1294	0.6101	0.1271	-0.1034	-0.1507	0.6374	0.0047	-0.1608	0.2953	0.2028	0.8308	-37.4645	44.3379	-54.9402
60	4.533	0.4075	-0.0197	7.2562	-0.3104	0.0133	-0.6571	0.4636	-0.6664	-0.1782	0.2481	0.5958	0.8855	0.1122	0.409	0.6865	-0.0024	-0.0029	0.6913	0.0018	0.688	-38.6793	23.8426	-66.0551
61	0.7311	-1.2402	0.5478	4.4961	-1.4725	0.5338	0.1736	-0.7373	-0.1972	0.4126	0.2536	0.2857	0.483	0.5389	-0.4272	0.5764	-0.0059	-0.0105	0.5906	0.0082	0.579	4.2147	5.2948	-52.3403
62	0.6311	-0.7122	0.3164	2.8575	1.1027	1.1962	-0.1666	0.8988	-0.2678	-0.6289	0.3577	-0.3689	-0.0329	0.623	-0.1911	0.6594	0.1899	-0.0303	0.6707	0.045	0.657	22.6393	12.3571	-68.5603
63	2.7041	-0.2762	0.4978	4.4263	0.0906	0.0962	0.0311	-0.0497	-0.5988	-0.0019	-0.0194	0.5852	0.1706	0.0323	-0.0116	0.4581	0.1784	-0.1229	0.335	0.2078	0.3929	-0.4047	17.9307	-54.7736
64	2.2419	-0.7625	-0.2994	11.5279	-3.5467	1.2213	0.2633	0.2282	-0.8495	-0.0577	0.136	0.754	0.3614	-0.7403	-0.3993	0.677	-0.0004	-0.0006	0.671	0.0002	0.6737	-20.2377	7.5475	-57.6888

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 95
2	X-RAY DIFFRACTION	2	A	96 - 201
3	X-RAY DIFFRACTION	3	A	202 - 249
4	X-RAY DIFFRACTION	4	A	250 - 498
5	X-RAY DIFFRACTION	5	B	1 - 115
6	X-RAY DIFFRACTION	6	B	116 - 205
7	X-RAY DIFFRACTION	7	B	206 - 432
8	X-RAY DIFFRACTION	8	B	433 - 498
9	X-RAY DIFFRACTION	9	C	1 - 126
10	X-RAY DIFFRACTION	10	C	127 - 206
11	X-RAY DIFFRACTION	11	C	207 - 372
12	X-RAY DIFFRACTION	12	C	373 - 498
13	X-RAY DIFFRACTION	13	D	1 - 96
14	X-RAY DIFFRACTION	14	D	97 - 189
15	X-RAY DIFFRACTION	15	D	190 - 332
16	X-RAY DIFFRACTION	16	D	333 - 498
17	X-RAY DIFFRACTION	17	E	1 - 96
18	X-RAY DIFFRACTION	18	E	97 - 176
19	X-RAY DIFFRACTION	19	E	177 - 371
20	X-RAY DIFFRACTION	20	E	372 - 498
21	X-RAY DIFFRACTION	21	F	1 - 126
22	X-RAY DIFFRACTION	22	F	127 - 260
23	X-RAY DIFFRACTION	23	F	261 - 380
24	X-RAY DIFFRACTION	24	F	381 - 498
25	X-RAY DIFFRACTION	25	G	1 - 96
26	X-RAY DIFFRACTION	26	G	97 - 198
27	X-RAY DIFFRACTION	27	G	199 - 262
28	X-RAY DIFFRACTION	28	G	263 - 498
29	X-RAY DIFFRACTION	29	H	1 - 96
30	X-RAY DIFFRACTION	30	H	97 - 136
31	X-RAY DIFFRACTION	31	H	137 - 195
32	X-RAY DIFFRACTION	32	H	196 - 498
33	X-RAY DIFFRACTION	33	I	1 - 96
34	X-RAY DIFFRACTION	34	I	97 - 194
35	X-RAY DIFFRACTION	35	I	195 - 338
36	X-RAY DIFFRACTION	36	I	339 - 498
37	X-RAY DIFFRACTION	37	J	1 - 91
38	X-RAY DIFFRACTION	38	J	92 - 196
39	X-RAY DIFFRACTION	39	J	197 - 333
40	X-RAY DIFFRACTION	40	J	334 - 498
41	X-RAY DIFFRACTION	41	K	1 - 179
42	X-RAY DIFFRACTION	42	K	180 - 254
43	X-RAY DIFFRACTION	43	K	255 - 423
44	X-RAY DIFFRACTION	44	K	424 - 498
45	X-RAY DIFFRACTION	45	L	1 - 95
46	X-RAY DIFFRACTION	46	L	96 - 196
47	X-RAY DIFFRACTION	47	L	197 - 331
48	X-RAY DIFFRACTION	48	L	332 - 498
49	X-RAY DIFFRACTION	49	M	1 - 101
50	X-RAY DIFFRACTION	50	M	102 - 153
51	X-RAY DIFFRACTION	51	M	154 - 195
52	X-RAY DIFFRACTION	52	M	196 - 498
53	X-RAY DIFFRACTION	53	N	1 - 95
54	X-RAY DIFFRACTION	54	N	96 - 201
55	X-RAY DIFFRACTION	55	N	202 - 273
56	X-RAY DIFFRACTION	56	N	274 - 498
57	X-RAY DIFFRACTION	57	O	1 - 99
58	X-RAY DIFFRACTION	58	O	100 - 239
59	X-RAY DIFFRACTION	59	O	240 - 428
60	X-RAY DIFFRACTION	60	O	429 - 498
61	X-RAY DIFFRACTION	61	P	1 - 77
62	X-RAY DIFFRACTION	62	P	78 - 253
63	X-RAY DIFFRACTION	63	P	254 - 428
64	X-RAY DIFFRACTION	64	P	429 - 498