PDB-4e7v: The structure of R6 bovine insulin

Basic information

• Entry: Database: PDB / ID: 4e7v
• Title: The structure of R6 bovine insulin

Components

• Insulin A chain
• Insulin B chain

• Keywords: HORMONE / Zinc binding

Function / homology

Function:

estradiol secretion / negative regulation of lactation / positive regulation of blood circulation / glucose import in response to insulin stimulus / positive regulation of cell maturation / positive regulation of lactation / response to L-arginine / positive regulation of mammary gland epithelial cell proliferation / negative regulation of appetite / response to butyrate / feeding behavior / response to growth hormone / response to food / positive regulation of Rho protein signal transduction / positive regulation of peptide hormone secretion / protein secretion / negative regulation of lipid catabolic process / response to glucose / response to nutrient levels / positive regulation of protein secretion / insulin receptor binding / positive regulation of insulin secretion / hormone activity / glucose metabolic process / glucose homeostasis / response to heat / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / positive regulation of gene expression / negative regulation of apoptotic process / extracellular space / identical protein binding

Domain/homology:

Insulin / Insulin family / Insulin/IGF/Relaxin family / Insulin, conserved site / Insulin family signature. / Insulin-like / Insulin / insulin-like growth factor / relaxin family. / Insulin-like superfamily

Component:

M-CRESOL / Insulin

• Biological species: Bos taurus (cattle)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.8 Å
• Authors: Harris, P. / Frankaer, C.G. / Knudsen, M.V.
• Citation: Journal: Acta Crystallogr.,Sect.D / Year: 2012; Title: The structures of T(6), T(3)R(3) and R(6) bovine insulin: combining X-ray diffraction and absorption spectroscopy.; Authors: Frankar, C.G. / Knudsen, M.V. / Noren, K. / Nazarenko, E. / Stahl, K. / Harris, P.

History

Deposition	Mar 19, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 4, 2012	Provider: repository / Type: Initial release
Revision 1.1	Oct 3, 2012	Group: Database references
Revision 1.2	Mar 7, 2018	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.3	Sep 13, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_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 / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: Insulin A chain

B: Insulin B chain

C: Insulin A chain

D: Insulin B chain

E: Insulin A chain

F: Insulin B chain

G: Insulin A chain

H: Insulin B chain

I: Insulin A chain

J: Insulin B chain

K: Insulin A chain

L: Insulin B chain

M: Insulin A chain

N: Insulin B chain

O: Insulin A chain

P: Insulin B chain

Q: Insulin A chain

R: Insulin B chain

S: Insulin A chain

T: Insulin B chain

U: Insulin A chain

V: Insulin B chain

W: Insulin A chain

X: Insulin B chain

Y: Insulin A chain

Z: Insulin B chain

1: Insulin A chain

2: Insulin B chain

3: Insulin A chain

4: Insulin B chain

5: Insulin A chain

6: Insulin B chain

hetero molecules

Summary:

• 94.4 kDa, 32 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	94,434	64
Polymers	91,897	32
Non-polymers	2,537	32
Water	8,179	454

1

1: Insulin A chain

2: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1160 Å2
ΔGint	-10 kcal/mol
Surface area	4030 Å2
Method	PISA

2

A: Insulin A chain

B: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.92 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,917	4
Polymers	5,744	2
Non-polymers	174	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1120 Å2
ΔGint	-11 kcal/mol
Surface area	4090 Å2
Method	PISA

3

C: Insulin A chain

D: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1130 Å2
ΔGint	-12 kcal/mol
Surface area	4160 Å2
Method	PISA

4

E: Insulin A chain

F: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.89 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,887	4
Polymers	5,744	2
Non-polymers	144	2
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1090 Å2
ΔGint	-12 kcal/mol
Surface area	4100 Å2
Method	PISA

5

G: Insulin A chain

H: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1150 Å2
ΔGint	-11 kcal/mol
Surface area	4140 Å2
Method	PISA

6

I: Insulin A chain

J: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1150 Å2
ΔGint	-12 kcal/mol
Surface area	4070 Å2
Method	PISA

7

K: Insulin A chain

L: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1130 Å2
ΔGint	-12 kcal/mol
Surface area	4160 Å2
Method	PISA

8

Y: Insulin A chain

Z: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1160 Å2
ΔGint	-12 kcal/mol
Surface area	3990 Å2
Method	PISA

9

M: Insulin A chain

N: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1170 Å2
ΔGint	-13 kcal/mol
Surface area	4020 Å2
Method	PISA

10

O: Insulin A chain

P: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1140 Å2
ΔGint	-10 kcal/mol
Surface area	4040 Å2
Method	PISA

11

Q: Insulin A chain

R: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1130 Å2
ΔGint	-12 kcal/mol
Surface area	4040 Å2
Method	PISA

12

S: Insulin A chain

T: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1090 Å2
ΔGint	-10 kcal/mol
Surface area	4100 Å2
Method	PISA

13

U: Insulin A chain

V: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1150 Å2
ΔGint	-12 kcal/mol
Surface area	4020 Å2
Method	PISA

14

W: Insulin A chain

X: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.85 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,852	3
Polymers	5,744	2
Non-polymers	108	1
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1200 Å2
ΔGint	-10 kcal/mol
Surface area	4040 Å2
Method	PISA

15

3: Insulin A chain

4: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1110 Å2
ΔGint	-11 kcal/mol
Surface area	4040 Å2
Method	PISA

16

5: Insulin A chain

6: Insulin B chain

hetero molecules

Summary:

• defined by author&software
• 5.95 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	5,953	5
Polymers	5,744	2
Non-polymers	209	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	1150 Å2
ΔGint	-12 kcal/mol
Surface area	4150 Å2
Method	PISA

17

Y: Insulin A chain

Z: Insulin B chain

1: Insulin A chain

2: Insulin B chain

hetero molecules

Y: Insulin A chain

Z: Insulin B chain

1: Insulin A chain

2: Insulin B chain

hetero molecules

Y: Insulin A chain

Z: Insulin B chain

1: Insulin A chain

2: Insulin B chain

hetero molecules

Summary:

• defined by software
• 35.7 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	35,715	30
Polymers	34,461	12
Non-polymers	1,254	18
Water	216	12

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-y,x-y,z	1
crystal symmetry operation	3_555	-x+y,-x,z	1

Calculated values:

Buried area	19610 Å2
ΔGint	-319 kcal/mol
Surface area	11870 Å2
Method	PISA

18

3: Insulin A chain

4: Insulin B chain

5: Insulin A chain

6: Insulin B chain

hetero molecules

3: Insulin A chain

4: Insulin B chain

5: Insulin A chain

6: Insulin B chain

hetero molecules

3: Insulin A chain

4: Insulin B chain

5: Insulin A chain

6: Insulin B chain

hetero molecules

Summary:

• defined by software
• 35.7 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	35,715	30
Polymers	34,461	12
Non-polymers	1,254	18
Water	216	12

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_555	-y,x-y,z	1
crystal symmetry operation	3_555	-x+y,-x,z	1

Calculated values:

Buried area	19670 Å2
ΔGint	-327 kcal/mol
Surface area	12130 Å2
Method	PISA

19

M: Insulin A chain

N: Insulin B chain

O: Insulin A chain

P: Insulin B chain

Q: Insulin A chain

R: Insulin B chain

S: Insulin A chain

T: Insulin B chain

U: Insulin A chain

V: Insulin B chain

W: Insulin A chain

X: Insulin B chain

hetero molecules

Summary:

• defined by software
• 35.3 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	35,312	22
Polymers	34,461	12
Non-polymers	851	10
Water	216	12

Symmetry operations:

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

Calculated values:

Buried area	19380 Å2
ΔGint	-228 kcal/mol
Surface area	12220 Å2
Method	PISA

20

A: Insulin A chain

B: Insulin B chain

C: Insulin A chain

D: Insulin B chain

E: Insulin A chain

F: Insulin B chain

G: Insulin A chain

H: Insulin B chain

I: Insulin A chain

J: Insulin B chain

K: Insulin A chain

L: Insulin B chain

hetero molecules

Summary:

• defined by software
• 35.3 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	35,312	22
Polymers	34,461	12
Non-polymers	851	10
Water	216	12

Symmetry operations:

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

Calculated values:

Buried area	19440 Å2
ΔGint	-232 kcal/mol
Surface area	12510 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	156.240, 156.240, 78.880
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	146
Space group name H-M	H3

Components on special symmetry positions

ID	Model	Components
1	1	Z-101- ZN
2	1	Z-102- CL
3	1	2-101- ZN
4	1	2-102- CL
5	1	4-101- ZN
6	1	4-102- CL
7	1	6-101- ZN
8	1	6-102- CL
9	1	Z-205- HOH
10	1	Z-212- HOH
11	1	2-204- HOH
12	1	4-203- HOH

Components

Protein/peptide , 2 types, 32 molecules A C E G I K M O Q S U W Y 1 3 5 B D F H J L N P R T V X Z 2 4 6

#1: Protein/peptide

A C E G I K M O Q S U W Y 1 3 5
Insulin A chain

Details:

Mass: 2339.645 Da / Num. of mol.: 16 / Source method: isolated from a natural source / Source: (natural) Bos taurus (cattle) / References: UniProt: P01317

#2: Protein/peptide

B D F H J L N P R T V X Z 2 4 6
Insulin B chain

Details:

Mass: 3403.927 Da / Num. of mol.: 16 / Source method: isolated from a natural source / Source: (natural) Bos taurus (cattle) / References: UniProt: P01317

Non-polymers , 4 types, 486 molecules

#3: Chemical

A-101 C-101 E-101 G-101 I-101 K-101 M-101 O-101 Q-101 S-101 U-101 W-101 Y-101 1-101 3-101 5-101
ChemComp-CRS / M-CRESOL

Details:

Mass: 108.138 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₇H₈O

#4: Chemical

B-101 D-101 N-101 P-101 Z-101 2-101 4-101 6-101
ChemComp-ZN / ZINC ION

Details:

Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn

#5: Chemical

D-102 F-101 N-102 P-102 Z-102 2-102 4-102 6-102
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl

#6: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 454 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.02 ų/Da / Density % sol: 38.99 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.4 ; Details: 2 ul 5 mg/ml bovine insulin + 2 ul reservoir equilibrated against 1 ml reservoir of: 0.12 M sodium citrate, 17 mM zinc acetate, 22% acetone, 0.5% m-cresol, 1.67 M NaCl, pH 8.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: MAX II / Beamline: I911-2 / Wavelength: 1.04 Å
• Detector: Type: MAR CCD 165 mm / Detector: CCD / Date: May 17, 2011
• Radiation: Monochromator: Bent Si (111) crystal, horizontally focusing / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.04 Å / Relative weight: 1
• Reflection: Resolution: 1.8→28.88 Å / Num. all: 64897 / Num. obs: 64897 / % possible obs: 97.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0

Processing

Software

Name	Version	Classification
MAR345dtb		data collection
MOLREP		phasing
PHENIX	(phenix.refine: 2010_07_29_2140)	refinement
XDS		data reduction
XSCALE		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1EV3

1ev3

Resolution: 1.8→28.88 Å / SU ML: 0.27 / σ(F): 1.99 / Phase error: 32.58 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2717	3243	5 %	RANDOM
Rwork	0.2088	-	-	-
obs	0.2119	64868	97.52 %	-
all	-	64868	-	-

• Solvent computation: Shrinkage radii: 0.49 Å / VDW probe radii: 0.8 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 73.483 Ų / k_sol: 0.423 e/ų

Displacement parameters

	Baniso -1	Baniso -2	Baniso -3
1-	0.6886 Å2	-0 Å2	-0 Å2
2-	-	0.6886 Å2	-0 Å2
3-	-	-	-1.3771 Å2

Refinement step

Cycle: LAST / Resolution: 1.8→28.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6160	0	144	454	6758

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	6535
X-RAY DIFFRACTION	f_angle_d	0.982	8794
X-RAY DIFFRACTION	f_dihedral_angle_d	13.265	2189
X-RAY DIFFRACTION	f_chiral_restr	0.072	949
X-RAY DIFFRACTION	f_plane_restr	0.004	1137

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
1.8001-1.8269	0.3622	138	0.3194	2629	X-RAY DIFFRACTION	97
1.8269-1.8555	0.3196	141	0.2962	2678	X-RAY DIFFRACTION	98
1.8555-1.8859	0.3084	143	0.2894	2721	X-RAY DIFFRACTION	98
1.8859-1.9184	0.3504	144	0.2733	2738	X-RAY DIFFRACTION	98
1.9184-1.9533	0.3116	142	0.2631	2690	X-RAY DIFFRACTION	98
1.9533-1.9908	0.2925	141	0.2561	2671	X-RAY DIFFRACTION	98
1.9908-2.0315	0.3199	141	0.2422	2696	X-RAY DIFFRACTION	98
2.0315-2.0756	0.3262	143	0.2415	2710	X-RAY DIFFRACTION	99
2.0756-2.1239	0.242	143	0.2231	2711	X-RAY DIFFRACTION	99
2.1239-2.177	0.2752	143	0.2125	2730	X-RAY DIFFRACTION	98
2.177-2.2358	0.271	142	0.2165	2686	X-RAY DIFFRACTION	99
2.2358-2.3016	0.2768	143	0.2076	2723	X-RAY DIFFRACTION	99
2.3016-2.3759	0.2361	142	0.1953	2693	X-RAY DIFFRACTION	99
2.3759-2.4607	0.2615	144	0.1923	2739	X-RAY DIFFRACTION	99
2.4607-2.5592	0.2673	142	0.1944	2698	X-RAY DIFFRACTION	99
2.5592-2.6756	0.2629	142	0.1991	2723	X-RAY DIFFRACTION	99
2.6756-2.8165	0.2647	142	0.2039	2688	X-RAY DIFFRACTION	98
2.8165-2.9928	0.2464	142	0.1995	2697	X-RAY DIFFRACTION	98
2.9928-3.2236	0.2738	141	0.1948	2673	X-RAY DIFFRACTION	97
3.2236-3.5475	0.2631	141	0.1911	2691	X-RAY DIFFRACTION	98
3.5475-4.0596	0.2337	140	0.178	2653	X-RAY DIFFRACTION	96
4.0596-5.1101	0.2415	136	0.1737	2584	X-RAY DIFFRACTION	94
5.1101-28.8892	0.3773	127	0.2773	2403	X-RAY DIFFRACTION	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	1.9713	-1.4183	-3.738	3.0632	1.7963	8.0263	-0.5375	0.9567	-0.1256	0.1264	-0.3186	0.4074	0.2038	-1.215	0.5941	0.1849	-0.0548	-0.0107	0.5122	-0.0088	0.262	25.3552	18.9835	12.3066
2	2.5284	-0.628	-2.0902	3.6998	3.862	4.9092	0.2652	1.3531	-0.1127	-0.4212	-0.5653	-0.0649	-0.8163	-1.5877	0.4293	0.3114	0.1253	-0.0868	0.8342	-0.1781	0.2395	19.0704	23.2847	20.9366
3	3.8177	-1.1018	-0.4592	0.635	1.2123	3.2077	-0.0558	-0.1017	0.2214	0.0477	0.0141	-0.0857	0.1856	-0.332	0.0367	0.1848	-0.0113	-0.0196	0.1715	0.0148	0.157	30.7495	20.0534	21.9182
4	5.0826	3.2455	-2.7388	6.0614	-0.4747	2.0468	0.2645	0.0257	0.0401	0.5641	-0.1185	0.4542	0.1825	-0.0209	-0.0376	0.3104	-0.1549	-0.07	0.4267	0.0009	0.2827	25.1474	12.056	26.0421
5	7.5194	2.1813	-1.5987	5.8039	-1.9976	0.8257	-0.2023	-1.1761	-0.3455	0.6204	-0.1503	0.1924	0.7897	-0.6584	0.2853	0.4838	-0.0876	0.0094	0.3974	0.0277	0.2729	31.9775	10.5089	40.157
6	7.0262	4.9233	3.1772	3.7182	2.2986	1.419	-0.0977	-0.3058	1.6167	0.6598	-0.3378	0.8348	0.6763	-0.2476	0.2236	0.4917	-0.0437	-0.0245	0.031	0.0403	0.3525	35.8367	3.9647	31.521
7	0.3261	-0.0526	-0.2592	7.0536	7.9957	8.8493	0.2528	-0.0701	0.1142	0.1209	0.0614	-0.4812	0.2858	-0.4364	-0.2926	0.2175	-0.0065	-0.0119	0.1497	0.0185	0.1666	34.2756	15.588	30.4282
8	4.6108	4.0011	1.6913	3.6872	2.0493	5.1187	-0.786	0.0326	0.3944	-1.3278	-0.272	0.8947	-0.3276	0.2423	0.778	0.4556	-0.0547	-0.0993	0.2236	0.01	0.2933	41.8294	37.138	12.6092
9	9.3597	1.261	-3.0915	7.9224	0.0421	6.6524	-0.7019	-0.0512	0.4504	-0.9648	0.5171	-0.0109	0.1166	0.8252	0.1141	0.3368	-0.013	-0.0345	0.2504	0.0267	0.2943	48.9849	40.0401	20.8761
10	0.69	0.4348	1.1329	1.2016	-0.0329	1.5916	0.075	-0.1091	0.065	-0.1119	0.004	-0.0716	-0.0267	-0.1607	-0.1047	0.2568	-0.0087	0.0166	0.1989	0.0141	0.1746	39.7064	31.488	21.4086
11	9.2638	-1.0713	-3.5959	1.3183	2.4562	5.3077	-0.2054	-0.1125	1.5009	0.0543	0.7462	0.5122	-0.8958	-0.0739	0.0188	0.4142	0.0439	-0.0012	0.1217	0.0499	0.3009	36.2227	40.3298	26.3052
12	6.356	-0.9727	-1.2466	4.5732	5.6858	7.1566	-0.517	-1.1012	0.4949	1.0505	-0.353	-0.0586	-1.2094	0.2225	0.7094	0.5593	0.0788	-0.0281	0.2907	-0.0313	0.2486	32.0521	34.9632	40.5792
13	7.677	-7.043	-3.4256	9.6912	1.2199	2.6941	-0.4979	-0.1834	-0.2823	0.3934	0.5548	0.191	-0.6807	-1.3634	0.1549	0.2576	0.1938	0.0155	0.3361	-0.0152	0.243	24.0202	34.8616	32.1491
14	1.5117	-1.4525	1.5146	1.6888	-1.3509	2.4645	0.1206	-0.0258	-0.0989	0.2279	0.0752	0.0957	-0.1251	0.2277	-0.1479	0.186	-0.0046	0.0045	0.1944	0.0086	0.1987	34.8347	30.6131	30.6727
15	8.0941	-1.9293	-4.4724	6.4343	-0.6076	3.0629	0.2516	0.4446	0.3022	-0.9975	-0.223	-0.479	0.0674	0.6683	-0.0631	0.345	0.0403	0.0014	0.3312	-0.0084	0.2645	49.2402	13.854	11.967
16	2.2404	-0.8262	1.1963	0.6267	0.6046	4.6977	0.1738	0.1238	-0.3072	-0.109	-0.1207	0.4737	0.8318	-0.2381	-0.0179	0.3465	0.046	0.0292	0.2644	0.0369	0.3031	48.0157	5.9377	20.1746
17	0.3909	-0.2479	-0.4635	0.7074	-0.7826	1.4506	0.0203	0.0527	-0.0715	-0.1115	0.0791	-0.025	0.2978	-0.0629	-0.0198	0.2554	0.0129	0.019	0.1756	-0.0257	0.1794	45.3863	17.9875	21.5474
18	4.7333	-2.6538	6.056	7.8146	-1.805	8.0927	-0.0098	-0.7987	0.2364	-0.1112	0.3538	-1.2782	0.0359	-0.5792	-0.2445	0.2506	0.1043	0.0613	0.3811	-0.0575	0.2852	55.1089	16.5279	25.7244
19	7.8251	-5.5042	6.2772	3.848	-4.3842	5.021	-0.5039	-0.3302	0.4714	0.6608	-0.3366	-1.271	0.2228	0.9167	0.7503	0.2841	0.1215	-0.0516	0.577	-0.035	0.3499	53.1224	22.773	40.0941
20	5.1187	0.1329	-7.289	4.1747	0.5065	1.9887	-0.4624	-1.0322	-1.1993	0.2037	0.2157	-0.2036	-0.0121	2.0188	-0.0091	0.1717	-0.1345	-0.0543	0.4909	-0.0448	0.4483	56.8593	29.7274	31.6789
21	3.1457	0.3276	-3.0223	2.5775	-0.4768	3.0189	0.0488	-0.3758	0.1614	-0.011	0.2079	-0.004	0.299	0.3189	-0.1675	0.2096	0.009	-0.023	0.1999	-0.0439	0.1864	47.5605	22.6201	30.3927
22	8.6043	1.4006	-5.8164	7.9967	-2.9103	7.282	-0.555	0.043	0.1181	-1.597	0.0191	-0.878	0.4605	-0.176	0.5203	0.431	0.1471	0.074	0.243	-0.0115	0.2339	51.0617	14.7643	51.2652
23	4.8533	-2.2157	-0.1808	4.2652	0.7928	0.2181	0.5884	0.9936	-0.2622	-0.3182	-0.2111	0.051	0.3911	0.0889	-0.2571	0.3496	0.1414	-0.0275	0.3146	-0.0317	0.2498	51.3698	6.9584	59.484
24	0.5167	-0.4735	-0.312	0.8065	-0.9598	2.8786	-0.0169	0.0635	-0.1428	-0.1428	0.1746	-0.0222	0.2282	-0.0295	-0.0851	0.1881	0.0125	0.0101	0.174	-0.0124	0.226	46.4627	18.0929	61.3187
25	0.4238	0.6646	0.0389	1.8545	1.1733	2.4473	0.1711	-0.4841	0.0072	-0.0535	0.2254	-0.9098	0.1974	0.9662	-0.0441	0.1055	0.0781	0.0203	0.4289	-0.0525	0.363	56.33	18.3228	64.9465
26	6.6441	4.747	6.5601	8.7216	2.9686	7.519	-0.3888	-0.4295	-0.8548	0.6982	0.2853	-0.937	-0.0145	0.9948	-0.0012	0.2626	-0.0699	-0.0604	0.529	-0.0538	0.3038	53.3927	24.6658	79.0598
27	5.2911	6.1408	-0.7235	7.7402	0.062	1.6614	0.4063	-0.3222	-0.9033	0.7509	-1.0197	-0.7991	-0.2484	-0.1082	0.4503	0.2941	-0.1196	-0.1096	0.3759	-0.0082	0.4691	56.4785	31.8964	70.8426
28	0.1818	0.3537	-0.4698	0.947	-0.7382	1.0281	-0.0388	0.1186	0.1648	-0.1757	0.1494	-0.0544	0.0731	0.0384	-0.082	0.1415	-0.0051	-0.0262	0.2009	-0.0464	0.1889	47.8108	23.1147	69.8731
29	3.9524	2.1589	3.2514	9.1348	5.7691	4.6617	1.0441	0.5262	-0.4876	-0.945	-0.7648	0.6232	-0.2155	-1.2451	-0.1227	0.3004	-0.0691	-0.1219	0.5578	0.0319	0.3002	26.3406	16.208	51.6318
30	0.7317	-0.9226	-2.015	6.6286	0.5654	6.8712	-0.045	0.9542	-0.0881	0.0196	0.0465	0.9586	-0.0789	-1.6363	-0.0527	0.1782	-0.1161	-0.01	0.6138	0.0538	0.3721	19.5901	19.7796	60.0297
31	2.4507	0.9662	-2.5273	0.5388	-0.3214	3.8477	0.1586	0.0705	0.3293	-0.1013	0.2173	0.1392	0.0511	-0.1606	-0.317	0.1473	0.0061	-0.0108	0.1716	0.0168	0.2037	32.0757	18.0618	61.2876
32	1.7115	0.2966	1.2607	0.4264	-0.6015	2.8879	0.3529	0.0771	-0.6364	0.0576	0.1811	0.1382	0.2015	-0.3651	-0.3929	0.2986	-0.1282	-0.005	0.2159	0.0153	0.3448	27.2495	9.5518	65.2302
33	4.3736	-0.6403	-0.4962	0.121	0.0246	2.41	-0.5916	-0.0386	-0.4318	-0.2181	0.2266	0.5253	0.331	-0.2296	0.3339	0.5835	-0.0191	0.0104	0.159	0.0383	0.2781	35.1493	8.9411	79.0791
34	1.1533	-1.0382	-0.2651	0.9028	0.1542	0.5837	-0.1885	0.0547	-0.5221	0.3524	0.0534	0.8407	0.3593	-0.0534	0.0946	0.4615	0.0117	0.0502	0.1067	0.0293	0.3221	39.2632	2.517	70.7852
35	0.8606	-0.995	0.2724	2.0284	2.6502	6.563	0.2428	0.0441	0.0045	-0.0791	0.0706	-0.2885	0.1719	-0.3066	-0.2745	0.1773	-0.0063	0.0151	0.1715	0.0096	0.1962	35.7917	14.5583	69.9235
36	8.3992	-1.2666	5.6336	7.2736	-5.4466	6.8333	-0.8098	1.5984	0.7575	0.1773	0.4513	0.3254	-0.7028	0.4209	0.397	0.4812	-0.0881	0.0341	0.2595	0.0551	0.2161	40.0733	36.6673	51.8858
37	7.7835	6.3448	1.0904	5.4042	0.6734	1.0368	-0.7766	0.201	1.045	-0.679	0.5702	0.6005	-0.6094	0.2624	0.208	0.3975	-0.0634	-0.0237	0.1739	0.0032	0.2933	46.6517	40.7998	60.107
38	0.3243	0.0576	0.8687	3.5579	0.1234	1.7816	0.074	0.0291	-0.1637	0.0246	0.0482	-0.2771	-0.1738	-0.055	-0.1183	0.1639	0.0103	0.0243	0.1564	0.0025	0.2274	39.1165	30.6992	61.4002
39	0.7344	0.3493	0.1417	0.2013	-0.16	2.2367	-0.248	-0.0069	0.3203	0.5209	0.3979	0.2205	-0.7175	-0.0537	-0.125	0.4673	0.1446	0.067	0.1913	-0.0026	0.3045	34.2835	39.0788	65.5956
40	4.4825	-1.5117	-1.5056	4.9563	-0.4876	2.0255	-0.373	-0.0754	-0.0232	0.0516	-0.6064	-0.0212	0.285	0.3	0.6542	0.3325	0.0945	0.0028	0.4138	0.0268	0.287	30.5811	33.0497	79.5393
41	6.5138	-0.9073	-3.1566	2.1685	1.9071	3.1202	-0.4929	0.315	0.3729	0.081	0.3032	0.5407	-0.1015	-0.3817	0.1475	0.2488	0.1074	0.1062	0.2892	-0.0082	0.3386	22.7753	32.1562	71.5687
42	3.2522	-1.1829	4.038	0.4497	-1.537	4.9775	0.0102	0.0434	-0.4034	0.0695	0.3162	0.2057	-0.5266	-0.0803	-0.2791	0.194	0.0194	0.0606	0.1717	-0.0136	0.1981	34.2182	29.1875	70.0974
43	8.0763	1.7908	1.4136	8.6584	-6.7402	6.2808	-0.119	1.1856	0.6744	-0.2718	0.2227	0.3558	-0.5947	0.3658	0.042	0.4695	-0.0642	0.0448	0.3098	0.0251	0.3093	0.9688	14.1093	-0.7609
44	7.3061	4.7338	2.3674	3.5648	2.4231	2.8612	-0.6458	0.0414	0.7971	-0.9628	0.3085	0.1885	-0.9153	0.2919	0.1984	0.4263	-0.0737	0.0035	0.2171	0.0164	0.2862	7.6025	18.2428	7.3445
45	0.9149	1.0712	0.4757	1.384	-0.0611	1.4954	0.2441	0.0049	0.1063	0.152	-0.0238	-0.0684	-0.1409	0.0582	-0.1673	0.2525	-0.0195	0.0116	0.2274	-0.0142	0.2675	-0.1329	8.3636	8.7643
46	3.5598	1.4215	-0.2569	0.5889	-0.4864	5.3982	0.0225	0.1224	1.0791	-0.0472	0.3339	0.2876	-0.7717	0.3001	-0.2212	0.6327	0.1261	0.0265	0.2225	-0.0675	0.4032	-4.9601	16.7802	12.7307
47	6.6008	-5.0492	-1.1097	7.4547	-0.0392	0.7134	-0.5292	-0.003	0.2841	1.3467	-0.5717	0.2491	0.5889	0.1763	0.777	0.5958	0.3296	0.0638	0.7899	-0.0693	0.2572	-9.1254	10.6037	26.7709
48	5.5309	-1.7233	-3.794	0.5496	1.1361	2.5728	-0.7198	-1.6502	0.4172	0.3486	0.4078	0.3558	0.2327	0.5047	0.1609	0.3482	0.2309	0.1008	0.6486	-0.1316	0.4415	-16.9755	9.8228	18.5248
49	3.4111	-1.7534	3.6906	1.6776	-3.2022	6.1156	-0.0749	0.188	-0.2687	0.3522	0.2707	0.1824	-1.1147	0.1702	-0.2164	0.3281	0.0262	0.0676	0.251	-0.0425	0.2265	-4.9364	6.9008	17.5137
50	3.1887	3.3052	0.8384	8.4651	-5.1452	7.4737	-0.6146	0.2849	0.4279	0.3077	-0.4747	0.3254	-1.2992	1.1073	0.7701	0.6906	0.0179	0.0991	0.318	0.1429	0.3583	3.0005	13.741	38.49
51	1.8546	2.1806	-0.0056	2.9974	0.0872	0.0079	-0.8255	0.0516	0.2379	-0.9884	0.7169	-0.1456	-0.0927	0.248	0.1099	0.6498	-0.1364	0.078	0.4715	0.1293	0.4185	10.0185	16.9111	46.8846
52	1.1124	0.937	-0.0737	1.9121	-0.7087	0.5255	0.0322	0.3353	0.0918	-0.4506	0.0985	-0.0618	-0.488	0.4027	-0.1039	0.4761	-0.0269	0.0572	0.3039	0.0734	0.1917	1.2128	8.2824	48.0718
53	6.6695	0.8065	0.5931	0.6302	1.2368	2.806	-0.7341	0.0447	1.1173	0.406	0.9952	0.9504	-1.3215	0.3485	-0.1339	0.842	0.0377	0.0888	0.1762	0.0891	0.3765	-2.5597	17.3253	52.3158
54	2.629	-3.5595	-0.3917	8.4473	5.2569	6.2659	-0.3931	-0.6282	0.8884	1.2948	-0.3703	0.0234	-1.2381	-0.2366	0.5057	0.6985	0.1529	0.042	0.347	0.0301	0.3766	-6.9927	12.2013	66.4954
55	7.7672	-4.2516	-1.9208	6.0145	-2.8931	7.1937	-0.2917	0.2012	0.2065	0.6865	-0.118	-0.3581	-2.1805	-2.1774	0.1923	0.6183	0.4235	0.016	0.6276	-0.0029	0.318	-14.7649	12.2124	58.1288
56	1.9352	-0.5994	2.4368	0.9181	-1.3328	7.2688	-0.0314	-0.0364	-0.1358	0.2179	0.3764	0.0535	-1.0874	-0.3781	-0.2482	0.306	0.0594	0.023	0.2331	0.0236	0.1736	-4.1961	7.592	56.6121

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain A and resid 1:8	A	1 - 8
2	X-RAY DIFFRACTION	2	chain A and resid 13:19	A	13 - 19
3	X-RAY DIFFRACTION	3	chain B and resid 4:18	B	4 - 18
4	X-RAY DIFFRACTION	4	chain B and resid 23:27 or chain D and resid 23:27	B	0
5	X-RAY DIFFRACTION	5	chain C and resid 1:8	C	1 - 8
6	X-RAY DIFFRACTION	6	chain C and resid 13:19	C	13 - 19
7	X-RAY DIFFRACTION	7	chain D and resid 4:18	D	4 - 18
8	X-RAY DIFFRACTION	8	chain E and resid 1:8	E	1 - 8
9	X-RAY DIFFRACTION	9	chain E and resid 13:19	E	13 - 19
10	X-RAY DIFFRACTION	10	chain F and resid 4:18	F	4 - 18
11	X-RAY DIFFRACTION	11	chain F and resid 23:27 or chain H and resid 23:27	F	0
12	X-RAY DIFFRACTION	12	chain G and resid 1:8	G	1 - 8
13	X-RAY DIFFRACTION	13	chain G and resid 13:19	G	13 - 19
14	X-RAY DIFFRACTION	14	chain H and resid 4:18	H	4 - 18
15	X-RAY DIFFRACTION	15	chain I and resid 1:8	I	1 - 8
16	X-RAY DIFFRACTION	16	chain I and resid 13:19	I	13 - 19
17	X-RAY DIFFRACTION	17	chain J and resid 4:18	J	4 - 18
18	X-RAY DIFFRACTION	18	chain J and resid 23:27 or chain L and resid 23:27	J	0
19	X-RAY DIFFRACTION	19	chain K and resid 1:8	K	1 - 8
20	X-RAY DIFFRACTION	20	chain K and resid 13:19	K	13 - 19
21	X-RAY DIFFRACTION	21	chain L and resid 4:18	L	4 - 18
22	X-RAY DIFFRACTION	22	chain M and resid 1:8	M	1 - 8
23	X-RAY DIFFRACTION	23	chain M and resid 13:19	M	13 - 19
24	X-RAY DIFFRACTION	24	chain N and resid 4:18	N	4 - 18
25	X-RAY DIFFRACTION	25	chain N and resid 23:27 or chain P and resid 23:27	N	0
26	X-RAY DIFFRACTION	26	chain O and resid 1:8	O	1 - 8
27	X-RAY DIFFRACTION	27	chain O and resid 13:19	O	13 - 19
28	X-RAY DIFFRACTION	28	chain P and resid 4:18	P	4 - 18
29	X-RAY DIFFRACTION	29	chain Q and resid 1:8	Q	1 - 8
30	X-RAY DIFFRACTION	30	chain Q and resid 13:19	Q	13 - 19
31	X-RAY DIFFRACTION	31	chain R and resid 4:18	R	4 - 18
32	X-RAY DIFFRACTION	32	chain R and resid 23:27 or chain T and resid 23:27	R	0
33	X-RAY DIFFRACTION	33	chain S and resid 1:8	S	1 - 8
34	X-RAY DIFFRACTION	34	chain S and resid 13:19	S	13 - 19
35	X-RAY DIFFRACTION	35	chain T and resid 4:18	T	4 - 18
36	X-RAY DIFFRACTION	36	chain U and resid 1:8	U	1 - 8
37	X-RAY DIFFRACTION	37	chain U and resid 13:19	U	13 - 19
38	X-RAY DIFFRACTION	38	chain V and resid 4:18	V	4 - 18
39	X-RAY DIFFRACTION	39	chain V and resid 23:27 or chain X and resid 23:27	V	0
40	X-RAY DIFFRACTION	40	chain W and resid 1:8	W	1 - 8
41	X-RAY DIFFRACTION	41	chain W and resid 13:19	W	13 - 19
42	X-RAY DIFFRACTION	42	chain X and resid 4:18	X	4 - 18
43	X-RAY DIFFRACTION	43	chain Y and resid 1:8	Y	1 - 8
44	X-RAY DIFFRACTION	44	chain Y and resid 13:19	Y	13 - 19
45	X-RAY DIFFRACTION	45	chain Z and resid 4:18	Z	4 - 18
46	X-RAY DIFFRACTION	46	chain Z and resid 23:27 or chain 2 and resid 23:27	Z	0
47	X-RAY DIFFRACTION	47	chain 1 and resid 1:8	1	1 - 8
48	X-RAY DIFFRACTION	48	chain 1 and resid 13:19	1	13 - 19
49	X-RAY DIFFRACTION	49	chain 2 and resid 4:18	2	4 - 18
50	X-RAY DIFFRACTION	50	chain 3 and resid 1:8	3	1 - 8
51	X-RAY DIFFRACTION	51	chain 3 and resid 13:19	3	13 - 19
52	X-RAY DIFFRACTION	52	chain 4 and resid 4:18	4	4 - 18
53	X-RAY DIFFRACTION	53	chain 4 and resid 23:27 or chain 6 and resid 23:27	4	0
54	X-RAY DIFFRACTION	54	chain 5 and resid 1:8	5	1 - 8
55	X-RAY DIFFRACTION	55	chain 5 and resid 13:19	5	13 - 19
56	X-RAY DIFFRACTION	56	chain 6 and resid 4:18	6	4 - 18