PDB-6q2a: Trypanosoma brucei CLK1 kinase domain in complex with a covalent ...

Basic information

• Entry: Database: PDB / ID: 6q2a
• Title: Trypanosoma brucei CLK1 kinase domain in complex with a covalent aminobenzimidazole inhibitor AB1
• Components: Protein kinase, putative
• Keywords: TRANSFERASE/TRANSFERASE Inhibitor / kinase / TRANSFERASE-TRANSFERASE Inhibitor complex

Function / homology

Function:

Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor / cell tip / mitotic cell cycle / cell population proliferation / protein phosphorylation / protein serine/threonine kinase activity / ATP binding / nucleus / cytoplasm

Domain/homology:

Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily

Component:

Chem-5XH / Protein kinase, putative

• Biological species: Trypanosoma brucei brucei (eukaryote)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.6 Å
• Authors: Ma, X. / Ornelas, E.
• Citation: Journal: Nat Microbiol / Year: 2020; Title: Targeting the trypanosome kinetochore with CLK1 protein kinase inhibitors.; Authors: Saldivia, M. / Fang, E. / Ma, X. / Myburgh, E. / Carnielli, J.B.T. / Bower-Lepts, C. / Brown, E. / Ritchie, R. / Lakshminarayana, S.B. / Chen, Y.L. / Patra, D. / Ornelas, E. / Koh, H.X.Y. / Williams, S.L. / Supek, F. / Paape, D. / McCulloch, R. / Kaiser, M. / Barrett, M.P. / Jiricek, J. / Diagana, T.T. / Mottram, J.C. / Rao, S.P.S.

History

Deposition	Aug 7, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 17, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jul 29, 2020	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Oct 7, 2020	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.3	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Assembly

Deposited unit

A: Protein kinase, putative

B: Protein kinase, putative

C: Protein kinase, putative

D: Protein kinase, putative

E: Protein kinase, putative

F: Protein kinase, putative

G: Protein kinase, putative

H: Protein kinase, putative

I: Protein kinase, putative

J: Protein kinase, putative

K: Protein kinase, putative

L: Protein kinase, putative

M: Protein kinase, putative

N: Protein kinase, putative

O: Protein kinase, putative

P: Protein kinase, putative

hetero molecules

Summary:

• 669 kDa, 16 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	668,679	65
Polymers	657,915	16
Non-polymers	10,764	49
Water	9,206	511

1

A: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,690	3
Polymers	41,120	1
Non-polymers	571	2
Water	18	1

Symmetry operations:

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

2

B: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,882	5
Polymers	41,120	1
Non-polymers	763	4
Water	18	1

Symmetry operations:

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

3

C: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,882	5
Polymers	41,120	1
Non-polymers	763	4
Water	18	1

Symmetry operations:

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

4

D: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,690	3
Polymers	41,120	1
Non-polymers	571	2
Water	18	1

Symmetry operations:

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

5

E: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,882	5
Polymers	41,120	1
Non-polymers	763	4
Water	18	1

Symmetry operations:

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

6

F: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,882	5
Polymers	41,120	1
Non-polymers	763	4
Water	18	1

Symmetry operations:

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

7

G: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,690	3
Polymers	41,120	1
Non-polymers	571	2
Water	18	1

Symmetry operations:

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

8

H: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,786	4
Polymers	41,120	1
Non-polymers	667	3
Water	18	1

Symmetry operations:

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

9

I: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,882	5
Polymers	41,120	1
Non-polymers	763	4
Water	18	1

Symmetry operations:

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

10

J: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,882	5
Polymers	41,120	1
Non-polymers	763	4
Water	18	1

Symmetry operations:

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

11

K: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,786	4
Polymers	41,120	1
Non-polymers	667	3
Water	18	1

Symmetry operations:

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

12

L: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,786	4
Polymers	41,120	1
Non-polymers	667	3
Water	18	1

Symmetry operations:

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

13

M: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,690	3
Polymers	41,120	1
Non-polymers	571	2
Water	18	1

Symmetry operations:

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

14

N: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,690	3
Polymers	41,120	1
Non-polymers	571	2
Water	18	1

Symmetry operations:

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

15

O: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,786	4
Polymers	41,120	1
Non-polymers	667	3
Water	18	1

Symmetry operations:

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

16

P: Protein kinase, putative

hetero molecules

Summary:

• defined by author
• 41.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	41,786	4
Polymers	41,120	1
Non-polymers	667	3
Water	18	1

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	147.150, 147.150, 264.800
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	144
Space group name H-M	P31

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and resid 127 through 498)
2	1	(chain B and resid 127 through 498)
3	1	(chain C and resid 127 through 500)
4	1	(chain D and resid 127 through 500)
5	1	(chain E and resid 127 through 498)
6	1	(chain F and resid 127 through 498)
7	1	(chain G and resid 127 through 500)
8	1	(chain H and resid 127 through 498)
9	1	(chain I and resid 127 through 498)
10	1	(chain J and resid 127 through 498)
11	1	(chain K and resid 127 through 499)
12	1	(chain L and resid 127 through 499)
13	1	(chain M and resid 127 through 500)
14	1	(chain N and resid 127 through 500)
15	1	(chain O and resid 127 through 498)
16	1	(chain P and resid 127 through 498)

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain A and resid 127 through 498)	A	127 - 498
2	1	1	(chain B and resid 127 through 498)	B	127 - 498
3	1	1	(chain C and resid 127 through 500)	C	127 - 500
4	1	1	(chain D and resid 127 through 500)	D	127 - 500
5	1	1	(chain E and resid 127 through 498)	E	127 - 498
6	1	1	(chain F and resid 127 through 498)	F	127 - 498
7	1	1	(chain G and resid 127 through 500)	G	127 - 500
8	1	1	(chain H and resid 127 through 498)	H	127 - 498
9	1	1	(chain I and resid 127 through 498)	I	127 - 498
10	1	1	(chain J and resid 127 through 498)	J	127 - 498
11	1	1	(chain K and resid 127 through 499)	K	127 - 499
12	1	1	(chain L and resid 127 through 499)	L	127 - 499
13	1	1	(chain M and resid 127 through 500)	M	127 - 500
14	1	1	(chain N and resid 127 through 500)	N	127 - 500
15	1	1	(chain O and resid 127 through 498)	O	127 - 498
16	1	1	(chain P and resid 127 through 498)	P	127 - 498

Components

#1: Protein

A B C D E F G H I J K L M N O P
Protein kinase, putative

Details:

Mass: 41119.680 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Trypanosoma brucei brucei (strain 927/4 GUTat10.1) (eukaryote)
Strain: 927/4 GUTat10.1 / Gene: Tb11.01.4230 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q382U0, Transferases; Transferring phosphorus-containing groups; Phosphotransferases with an alcohol group as acceptor

#2: Chemical

A-500 B-501 B-502 B-503 C-501 C-502 C-503 D-500 E-501 E-502 E-503 F-501 F-502 F-503 G-500 H-501 H-502 I-501 I-502 I-503 ...
ChemComp-SO4 / SULFATE ION

Details:

Mass: 96.063 Da / Num. of mol.: 33 / Source method: obtained synthetically / Formula: SO₄

#3: Chemical

A-501 B-504 C-504 D-501 E-504 F-504 G-501 H-503 I-504 J-504 K-503 L-503 M-501 N-501 O-503 P-503
ChemComp-5XH / ~{N}-[1-[(3~{R})-1-[4-(dimethylamino)but-2-enoyl]azepan-3-yl]-7-methyl-benzimidazol-2-yl]-2-methyl-pyridine-4-carboxamide

Details:

Mass: 474.598 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₂₇H₃₄N₆O₂ / Feature type: SUBJECT OF INVESTIGATION

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 511 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.52 ų/Da / Density % sol: 51.11 %
• Crystal grow: Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5 ; Details: 0.1M Hepes pH 7.5, 1.6M Ammonium Sulfate, 2% w/v Peg 1000

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 29, 2019
• Radiation: Monochromator: Double-crystal, Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.6→47.39 Å / Num. obs: 194729 / % possible obs: 98.7 % / Redundancy: 5.1 % / CC_1/2: 0.99 / R_merge(I) obs: 0.241 / R_pim(I) all: 0.119 / R_rim(I) all: 0.269 / Net I/σ(I): 5.5 / Num. measured all: 990145

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. measured all	Num. unique obs	CC1/2	Rpim(I) all	Rrim(I) all	Net I/σ(I) obs	% possible all
2.6-2.64	4.9	1.611	47780	9743	0.453	0.814	1.807	1	99.5
14.24-47.39	5.2	0.075	5670	1082	0.999	0.037	0.084	10.5	89.3

Processing

Software

Name	Version	Classification
Aimless	0.7.4	data scaling
PHENIX	1.15.2_3472	refinement
PDB_EXTRACT	3.25	data extraction
xia2		data reduction
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 6FT8

6ft8

Resolution: 2.6→47.389 Å / SU ML: 0.46 / Cross valid method: THROUGHOUT / σ(F): 1.96 / Phase error: 35.83

	Rfactor	Num. reflection	% reflection
Rfree	0.3128	9696	5.06 %
Rwork	0.2659	-	-
obs	0.2683	194422	98.58 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
• Displacement parameters: B_iso max: 147.26 Ų / B_iso mean: 53.6949 Ų / B_iso min: 11.8 Ų

Refinement step

Cycle: final / Resolution: 2.6→47.389 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	44352	0	725	511	45588
Biso mean	-	-	46.85	38.58	-
Num. residues	-	-	-	-	5424

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	2	B	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	3	C	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	4	D	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	5	E	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	6	F	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	7	G	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	8	H	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	9	I	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	10	J	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	11	K	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	12	L	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	13	M	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	14	N	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	15	O	16720	X-RAY DIFFRACTION	5.089	TORSIONAL
1	16	P	16720	X-RAY DIFFRACTION	5.089	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	% reflection obs (%)
2.6-2.6296	0.4082	378	0.3602	6240	100
2.6296-2.6605	0.3675	364	0.3554	6107	99
2.6605-2.693	0.3652	323	0.3508	6223	99
2.693-2.7271	0.4447	337	0.3428	6178	99
2.7271-2.7629	0.3199	307	0.327	6229	99
2.7629-2.8008	0.4266	279	0.327	6240	99
2.8008-2.8408	0.3305	286	0.3188	6185	99
2.8408-2.8832	0.3493	324	0.3184	6263	99
2.8832-2.9282	0.3531	376	0.3132	6150	99
2.9282-2.9762	0.3817	390	0.2948	6108	99
2.9762-3.0275	0.3643	386	0.3024	6125	99
3.0275-3.0826	0.3603	306	0.2957	6255	99
3.0826-3.1419	0.3569	304	0.2962	6234	99
3.1419-3.206	0.3354	312	0.283	6159	99
3.206-3.2757	0.3231	356	0.2654	6188	99
3.2757-3.3519	0.3701	294	0.276	6187	99
3.3519-3.4357	0.2894	304	0.2749	6145	98
3.4357-3.5285	0.2962	311	0.2574	6139	98
3.5285-3.6323	0.3043	325	0.2848	5879	94
3.6323-3.7495	0.3713	327	0.3355	6164	98
3.7495-3.8835	0.3198	315	0.2617	6116	98
3.8835-4.0389	0.3	336	0.2426	5998	97
4.0389-4.2226	0.2609	334	0.2033	6185	99
4.2226-4.445	0.219	320	0.1911	6239	99
4.445-4.7233	0.2055	308	0.1978	6160	99
4.7233-5.0876	0.271	366	0.2213	6141	99
5.0876-5.5989	0.3082	363	0.2602	6162	99
5.5989-6.4073	0.3355	272	0.2678	6263	99
6.4073-8.0661	0.2723	319	0.2292	6201	99
8.0661-47.389	0.3331	316	0.2514	5721	92

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	0.9191	-0.1895	0.2487	0.0561	0.1786	0.3208	0.0736	0.0211	-0.1266	-0.0469	-0.0455	0.0754	0.0025	0.0975	-0.0005	0.2068	-0.0326	0.0976	0.2789	0.0015	0.365	17.897	-26.863	28.2899
2	0.4304	0.1683	-0.1857	0.5858	-0.0378	1.1125	0.0035	0.1326	-0.0261	0.0442	-0.058	0.147	-0.0505	-0.0369	-0	0.1796	-0.0055	0.0037	0.2434	-0.0414	0.159	20.9542	-3.6257	20.5692
3	1.1331	-0.0057	0.3385	0.112	0.0819	0.1051	0.0137	-0.15	-0.0837	-0.1459	0.0117	0.021	-0.0209	0.0627	0.0003	0.1556	-0.014	0.0424	0.263	0.018	0.2713	-18.9317	-90.5015	28.2575
4	0.4469	0.3578	-0.128	0.1537	-0.1266	1.0111	0.0214	0.0269	0.0441	0.0705	-0.0313	0.1002	-0.0082	-0.0408	0.0004	0.2245	-0.0142	-0.0151	0.2414	-0.0043	0.2056	-15.8649	-67.3175	20.6293
5	1.3456	0.1932	-0.0398	0.3044	-0.1364	0.3128	-0.0532	-0.0199	0.1742	-0.099	-0.0417	-0.0381	-0.0502	-0.0074	0.001	0.1973	0.0002	-0.0145	0.2406	-0.0413	0.2829	-52.8832	-76.149	28.4598
6	0.4818	0.4734	-0.1773	0.1991	0.3336	1.3944	0.0025	0.1404	0.0549	0.0316	-0.0296	-0.0329	0.0614	-0.0964	-0.0004	0.2486	-0.0026	0.0559	0.3294	-0.0158	0.2626	-56.3508	-99.2682	20.9443
7	1.1956	0.2882	-0.355	0.5734	0.0383	0.058	-0.0404	0.0107	0.2715	-0.0335	-0.035	0.0421	0.0305	-0.1026	-0.0013	0.2231	-0.0004	0.0145	0.2237	-0.0354	0.3896	-16.051	-12.4143	28.449
8	0.5757	0.4695	-0.4822	0.6183	0.1993	1.2936	-0.0119	0.0378	0.0712	-0.1248	0.0194	0.0072	0.0257	-0.2331	-0	0.3016	-0.0226	0.0432	0.2722	-0.0305	0.2411	-19.4399	-35.5506	20.9311
9	0.984	0.2658	-0.4945	0.1418	0.0339	0.1717	0.0021	-0.1722	0.1989	-0.1309	-0.0031	-0.0848	-0.0417	-0.0324	-0.0021	0.1988	-0.0122	-0.0486	0.296	-0.017	0.3311	18.9279	-79.405	28.2218
10	0.9015	0.1659	0.3201	0.1271	0.0399	1.2893	0.0859	0.0492	-0.0471	0.0524	-0.0752	-0.0688	0.0264	0.0077	0.0001	0.212	-0.0309	0.011	0.2278	0.0044	0.2114	15.8669	-102.6829	20.5932
11	0.8322	0.1194	-0.333	0.2652	-0.1574	0.3598	0.0265	-0.0995	0.15	-0.0794	-0.0694	-0.0688	-0.0257	-0.0221	0.0003	0.246	-0.0333	-0.0985	0.2977	0.0026	0.3759	55.7194	-15.7171	28.2827
12	1.0488	0.1247	0.6222	0.3775	-0.0309	1.4088	0.0406	0.0912	0.023	0.0772	-0.0715	-0.1104	0.0179	0.0949	-0.0021	0.104	-0.0199	0.003	0.165	0.0325	0.1128	52.6329	-38.9132	20.5355
13	0.4129	0.1358	0.3792	0.1497	0.1823	0.3689	-0.1759	-0.1533	0.4106	-0.0871	-0.0687	-0.2558	0.2676	0.0067	-0.0917	0.2785	-0.0516	0.0893	0.0173	0.0639	0.4665	0.2324	-55.3938	60.1938
14	-0.0076	0.0201	-0.0027	0.045	-0.0804	0.1801	0.0594	-0.1434	-0.3942	0.2753	0.3632	-0.117	-0.1709	0.0663	0.0474	0.411	0.0524	-0.0806	0.5091	0.0077	0.612	2.4677	-70.969	67.1128
15	0.1058	-0.1078	0.1295	0.1708	-0.1555	0.127	-0.159	-0.1022	0.2881	-0.2635	-0.121	-0.0956	-0.1267	-0.4661	-0.0003	0.4066	0.0124	-0.0102	0.4237	0.0506	0.4527	1.3503	-66.4632	59.4014
16	0.0067	0.0229	-0.0766	0.1607	-0.1765	0.1555	-0.1503	0.0603	0.1949	0.1528	0.0484	-0.125	-0.1092	-0.0568	-0	0.3069	0.0163	0.0159	0.2665	-0.0263	0.3119	-18.856	-69.3992	58.5292
17	0.1436	-0.3162	0.2277	0.6527	-0.3464	1.0559	-0.0501	0.1228	-0.2708	0.0754	-0.0871	0.2789	-0.3155	0.0956	-0.3296	0.411	-0.0033	-0.0044	0.3167	-0.0574	0.4266	-18.3048	-66.9241	58.5358
18	-0.1519	0.0286	-0.1055	0.484	-0.0276	0.4378	-0.0285	0.0289	0.8307	0.3442	-0.0824	-0.1435	-0.238	0.453	-0.0102	0.3751	0.0895	0.0474	0.2636	-0.1716	-0.0283	-18.624	-77.1986	75.7408
19	0.4092	0.0762	-0.3662	0.1439	-0.043	0.3291	0.5013	-0.0784	0.1351	0.2708	-0.1408	0.5731	-0.3126	-0.0617	1.1409	0.3742	0.0271	0.4763	0.4502	-0.1869	-0.1496	-31.9798	-74.4138	83.2084
20	0.4919	0.1346	-0.4216	0.6043	0.2983	0.569	-0.1447	0.0547	-0.1898	0.1663	0.0502	-0.0878	0.2261	0.0388	-0	0.3858	-0.0177	0.0578	0.2381	-0.0011	0.2999	-21.9296	-84.1644	59.1048
21	0.5966	-0.4237	-0.1435	1.014	0.3208	-0.0606	0.0125	-0.0621	0.1638	0.1096	-0.1929	-0.0765	0.0793	0.0915	-0.0009	0.247	-0.0232	0.0824	0.1707	0.0382	0.4058	34.0887	1.1172	61.3169
22	0.1308	0.1646	-0.2594	0.9761	0.3832	1.2998	-0.0253	-0.0626	-0.0238	0.1624	0.0209	-0.1123	0.1374	0.068	0	0.4063	-0.0261	0.0525	0.332	-0.0253	0.2864	15.723	-13.3916	68.7922
23	0.07	0.0305	0.009	0.6483	-0.1015	0.0336	0.1041	-0.5715	0.3906	-0.059	-0.1146	-0.023	0.6956	-0.1554	0.3152	0.2693	0.1483	0.0355	-0.439	0.2774	0.4204	71.6521	-58.747	60.0933
24	0.2494	-0.3315	0.1046	0.3496	0.0163	0.3263	-0.2912	0.152	0.1211	0.3575	0.0802	-0.0337	0.0724	0.0555	-0.002	0.2487	0.0525	-0.1354	0.2048	0.0316	0.2744	67.513	-69.6469	62.1674
25	0.0333	-0.0167	0.2241	0.7185	-0.4357	0.9576	-0.0711	-0.0296	0.0739	-0.0042	0.0576	0.0286	-0.0772	-0.0485	-0.0004	0.2205	0.0106	-0.01	0.1898	-0.0157	0.1646	50.4061	-80.1057	69.2212
26	1.4019	-0.4148	0.2682	1.1378	-0.1766	0.6847	0.1209	-0.1988	0.1734	-0.6059	-0.1338	-0.5254	0.456	0.1425	0.4028	0.345	0.0808	0.1053	0.1013	0.1024	0.3972	-38.866	4.8996	60.1507
27	0.09	0.0532	-0.0097	0.0109	0.0228	0.0028	-0.2094	-0.2072	-0.2474	-0.1024	0.2255	-0.0105	-0.0432	0.0588	-0.0002	0.3909	0.0607	0.0005	0.3804	0.0381	0.2732	-36.3587	-10.1789	67.5752
28	0.0896	-0.1908	0.3286	0.6156	-0.2674	0.3846	-0.0191	0.0921	0.1049	-0.0698	-0.0669	0.0682	0.062	0.0432	-0.0031	0.3647	-0.0126	-0.0505	0.2516	0.0344	0.2928	-49.1494	-7.7472	59.1577
29	0.0461	-0.1336	-0.0711	0.1712	0.1893	0.2993	-0.0969	-0.0597	0.1032	0.0503	-0.2754	-0.0015	-0.3885	0.0969	-0.0399	0.311	0.0451	-0.0633	0.1529	-0.0723	0.2385	-56.8544	-6.9046	59.1284
30	0.3347	0.0058	-0.4598	0.6586	-0.2115	1.1069	-0.0751	0.0433	0.0562	-0.0283	0.1091	0.0645	0.0573	0.0123	0.0009	0.2687	-0.0249	0.0085	0.2312	0.0014	0.2587	-60.834	-17.802	71.8739
31	0.4662	-0.4835	0.2291	0.8295	-0.5294	0.1894	0.0198	-0.0167	-0.1624	-0.1427	0.0047	0.1027	-0.0515	0.0543	0.0003	0.2809	0.0398	0.011	0.2354	-0.0426	0.2577	-32.1433	-40.4587	61.5357
32	-0.2103	-0.1246	0.2664	0.5206	0.1954	1.3935	-0.1352	-0.0144	-0.0415	-0.0511	0.134	-0.1085	0.0019	0.0201	-0.0004	0.2129	0.0045	0.0146	0.1303	0.0066	0.174	-13.5657	-26.1436	69.1476
33	1.113	1.0659	0.2632	2.0044	0.4448	0.4459	0.1894	0.0663	0.6903	0.8878	-0.3828	0.4282	0.08	0.2255	-0.082	-0.1341	0.1144	-0.2328	0.3335	0.14	0.4487	13.1582	-9.8234	-28.1431
34	0.5871	0.1817	-0.087	0.0104	0.3277	0.2723	-0.097	-0.0884	0.0363	-0.0325	-0.0156	0.1404	0.0214	0.0635	-0.01	0.1769	0.0197	-0.0505	0.2268	-0.0619	0.2318	19.0885	-25.0731	-27.7484
35	0.178	-0.3027	0.235	0.6742	-0.359	1.2579	0.0118	-0.112	0.0072	0.0082	-0.0253	0.0654	0.0262	-0.0442	0.0001	0.2181	-0.0001	0.0023	0.2872	-0.012	0.2138	21.9324	-40.3292	-16.1684
36	1.1222	0.1089	-0.0321	0.1732	0.6145	0.5197	-0.0441	0.0184	-0.1011	0.0429	-0.034	-0.0202	0.0181	-0.0403	-0.0025	0.2089	-0.021	-0.0048	0.2847	0.05	0.3171	52.6695	-88.1842	29.5333
37	0.3274	0.1205	0.1971	0.7053	-0.5923	1.3523	0.0711	0.1601	-0.0522	-0.0688	-0.0011	0.0287	-0.0218	0.2009	0.0026	0.2354	-0.0163	-0.0531	0.3831	0.0231	0.1966	57.4544	-69.1869	18.063
38	1.0139	0.3346	0.0711	0.4863	0.253	0.2574	-0.1114	-0.0135	-0.0914	-0.0926	-0.006	-0.0837	-0.0358	-0.0035	-0.0005	0.2743	-0.0175	-0.0055	0.2812	0.0491	0.3798	-57.5927	-24.5886	29.4027
39	0.1849	-0.0492	0.1702	0.0361	-0.0868	0.187	0.0257	0.1744	-0.4617	-0.3041	-0.1213	0.0736	0.235	-0.1956	-0.0001	0.338	0.0203	0.019	0.2997	-0.0036	0.3958	-51.8087	-17.1119	25.3195
40	0.1783	0.5217	0.2537	0.7686	-0.9642	1.2414	0.0006	0.0646	-0.0068	-0.2196	0.144	-0.0602	0.1778	0.285	0.1356	0.3118	-0.0469	-0.0758	0.2733	0.0489	0.198	-53.4989	-3.7894	17.1486
41	0.1883	-0.3906	0.27	1.3492	-0.2572	0.3981	-0.1187	0.0145	-0.1533	-0.0041	0.0147	0.2367	-0.0634	-0.1187	0.0002	0.2631	0.0004	-0.0586	0.24	-0.0178	0.3999	39.5121	-43.6723	61.3458
42	-0.0528	0.4669	0.1548	0.9208	-0.5843	1.5255	0.059	-0.1038	0.0237	0.1115	-0.0781	0.1079	-0.1054	-0.029	-0.0005	0.3933	-0.0217	-0.0642	0.3022	0.0237	0.2999	57.8594	-29.1701	68.7852
43	1.5705	0.1928	-0.96	0.599	-0.1498	0.585	0.0281	-0.0947	-0.3537	0.079	-0.1298	0.1283	-0.335	-0.1083	-0.169	0.3194	0.0197	-0.0484	0.1578	-0.0733	0.3655	-0.0848	-114.6957	60.2221
44	-0.0061	0.0084	-0.0165	0.2987	-0.3134	0.3154	0.0686	-0.1355	0.2661	0.7014	0.3056	0.2227	-0.1989	-0.0254	0.0031	0.4307	0.0755	0.0653	0.5917	-0.0399	0.5477	-2.199	-98.9554	66.9517
45	0.1004	-0.2447	-0.2541	0.348	0.3273	0.1217	0.0241	0.162	-0.1743	0.1072	-0.1413	0.0078	0.0136	0.0307	-0.0036	0.3137	-0.0275	-0.0019	0.2649	0.0212	0.3621	10.3886	-101.8029	58.8979
46	0.5753	-0.6485	-0.5852	0.6977	0.4184	1.4248	-0.3251	0.168	0.1125	0.12	-0.163	-0.2441	0.3011	-0.0444	-0.4079	0.3308	-0.0109	0.0132	0.244	0.0563	0.3322	18.3142	-103.0903	58.5425
47	0.3232	-0.2015	0.0671	0.605	0.1847	0.983	0.0699	-0.088	-0.1114	0.1766	0.0631	-0.0266	0.007	-0.0959	0.0007	0.3463	0.0048	-0.0702	0.3112	0.0256	0.2056	22.1721	-92.0409	75.3051
48	1.7652	-0.4741	-0.4765	0.6091	-0.0078	0.5374	-0.5845	-0.4987	-0.274	0.3288	0.3677	0.2291	0.1165	0.0371	-0.1373	0.4199	0.0235	-0.041	0.3866	-0.0252	0.2526	19.6386	-86	52.6665

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 127 through 227 )	A	127 - 227
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 228 through 465 )	A	228 - 465
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 127 through 227 )	B	127 - 227
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 228 through 465 )	B	228 - 465
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 127 through 227 )	C	127 - 227
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 228 through 465 )	C	228 - 465
7	X-RAY DIFFRACTION	7	chain 'D' and (resid 127 through 227 )	D	127 - 227
8	X-RAY DIFFRACTION	8	chain 'D' and (resid 228 through 465 )	D	228 - 465
9	X-RAY DIFFRACTION	9	chain 'E' and (resid 127 through 227 )	E	127 - 227
10	X-RAY DIFFRACTION	10	chain 'E' and (resid 228 through 465 )	E	228 - 465
11	X-RAY DIFFRACTION	11	chain 'F' and (resid 127 through 227 )	F	127 - 227
12	X-RAY DIFFRACTION	12	chain 'F' and (resid 228 through 465 )	F	228 - 465
13	X-RAY DIFFRACTION	13	chain 'G' and (resid 127 through 163 )	G	127 - 163
14	X-RAY DIFFRACTION	14	chain 'G' and (resid 164 through 183 )	G	164 - 183
15	X-RAY DIFFRACTION	15	chain 'G' and (resid 184 through 209 )	G	184 - 209
16	X-RAY DIFFRACTION	16	chain 'G' and (resid 210 through 247 )	G	210 - 247
17	X-RAY DIFFRACTION	17	chain 'G' and (resid 248 through 278 )	G	248 - 278
18	X-RAY DIFFRACTION	18	chain 'G' and (resid 279 through 378 )	G	279 - 378
19	X-RAY DIFFRACTION	19	chain 'G' and (resid 379 through 409 )	G	379 - 409
20	X-RAY DIFFRACTION	20	chain 'G' and (resid 410 through 465 )	G	410 - 465
21	X-RAY DIFFRACTION	21	chain 'H' and (resid 127 through 227 )	H	127 - 227
22	X-RAY DIFFRACTION	22	chain 'H' and (resid 228 through 465 )	H	228 - 465
23	X-RAY DIFFRACTION	23	chain 'I' and (resid 127 through 163 )	I	127 - 163
24	X-RAY DIFFRACTION	24	chain 'I' and (resid 164 through 227 )	I	164 - 227
25	X-RAY DIFFRACTION	25	chain 'I' and (resid 228 through 465 )	I	228 - 465
26	X-RAY DIFFRACTION	26	chain 'J' and (resid 127 through 163 )	J	127 - 163
27	X-RAY DIFFRACTION	27	chain 'J' and (resid 164 through 183 )	J	164 - 183
28	X-RAY DIFFRACTION	28	chain 'J' and (resid 184 through 247 )	J	184 - 247
29	X-RAY DIFFRACTION	29	chain 'J' and (resid 248 through 276 )	J	248 - 276
30	X-RAY DIFFRACTION	30	chain 'J' and (resid 277 through 465 )	J	277 - 465
31	X-RAY DIFFRACTION	31	chain 'K' and (resid 127 through 227 )	K	127 - 227
32	X-RAY DIFFRACTION	32	chain 'K' and (resid 228 through 465 )	K	228 - 465
33	X-RAY DIFFRACTION	33	chain 'L' and (resid 127 through 163 )	L	127 - 163
34	X-RAY DIFFRACTION	34	chain 'L' and (resid 164 through 278 )	L	164 - 278
35	X-RAY DIFFRACTION	35	chain 'L' and (resid 279 through 465 )	L	279 - 465
36	X-RAY DIFFRACTION	36	chain 'M' and (resid 127 through 278 )	M	127 - 278
37	X-RAY DIFFRACTION	37	chain 'M' and (resid 279 through 465 )	M	279 - 465
38	X-RAY DIFFRACTION	38	chain 'N' and (resid 127 through 276 )	N	127 - 276
39	X-RAY DIFFRACTION	39	chain 'N' and (resid 277 through 302 )	N	277 - 302
40	X-RAY DIFFRACTION	40	chain 'N' and (resid 303 through 465 )	N	303 - 465
41	X-RAY DIFFRACTION	41	chain 'O' and (resid 127 through 227 )	O	127 - 227
42	X-RAY DIFFRACTION	42	chain 'O' and (resid 228 through 465 )	O	228 - 465
43	X-RAY DIFFRACTION	43	chain 'P' and (resid 127 through 163 )	P	127 - 163
44	X-RAY DIFFRACTION	44	chain 'P' and (resid 164 through 183 )	P	164 - 183
45	X-RAY DIFFRACTION	45	chain 'P' and (resid 184 through 247 )	P	184 - 247
46	X-RAY DIFFRACTION	46	chain 'P' and (resid 248 through 278 )	P	248 - 278
47	X-RAY DIFFRACTION	47	chain 'P' and (resid 279 through 436 )	P	279 - 436
48	X-RAY DIFFRACTION	48	chain 'P' and (resid 437 through 465 )	P	437 - 465