PDB-8zys: Crystal structure of HSF5 DNA-binding domain in complex with 3-si...

Basic information

• Entry: Database: PDB / ID: 8zys
• Title: Crystal structure of HSF5 DNA-binding domain in complex with 3-site HSE DNA (25 bp)

Components

• (DNA (25-MER)) x 2
• Heat shock factor protein 5

• Keywords: DNA BINDING PROTEIN/DNA / HSF5 / HSE / DNA BINDING PROTEIN-DNA complex

Function / homology

Function:

male meiotic nuclear division / XY body / DNA-binding transcription repressor activity / DNA-binding transcription activator activity / sequence-specific double-stranded DNA binding / spermatogenesis / cell differentiation / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / regulation of transcription by RNA polymerase II / nucleus

Domain/homology:

Heat shock factor (HSF)-type, DNA-binding / HSF-type DNA-binding / heat shock factor / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily

Component:

DNA / DNA (> 10) / Heat shock factor protein 5

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
• Authors: Shi, X. / Zhang, Q. / Liu, W.

Funding support

China, 4items

Organization	Grant number	Country
Other government	2021XZL06	China
Other government	CSTB2022TIAD-STX0015	China
Other government	ZXZYTSYS02	China
Other government	23JSZ01	China

• Citation: Journal: to be published; Title: Crystal structure of HSF5 DNA-binding domain in complex with 3-site HSE DNA (25 bp); Authors: Shi, X. / Zhang, Q. / Liu, W.

History

Deposition	Jun 18, 2024	Deposition site: PDBJ / Processing site: PDBC
Revision 1.0	Mar 12, 2025	Provider: repository / Type: Initial release
Revision 1.1	May 7, 2025	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Assembly

Deposited unit

A: Heat shock factor protein 5

B: Heat shock factor protein 5

C: Heat shock factor protein 5

D: Heat shock factor protein 5

E: Heat shock factor protein 5

F: Heat shock factor protein 5

G: DNA (25-MER)

H: DNA (25-MER)

I: DNA (25-MER)

J: DNA (25-MER)

Summary:

• 117 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,503	10
Polymers	116,503	10
Non-polymers	0	0
Water	6,539	363

1

A: Heat shock factor protein 5

B: Heat shock factor protein 5

C: Heat shock factor protein 5

G: DNA (25-MER)

H: DNA (25-MER)

Summary:

• defined by author
• Evidence: homology
• 58.3 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,252	5
Polymers	58,252	5
Non-polymers	0	0
Water	90	5

Symmetry operations:

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

2

D: Heat shock factor protein 5

E: Heat shock factor protein 5

F: Heat shock factor protein 5

I: DNA (25-MER)

J: DNA (25-MER)

Summary:

• defined by author
• 58.3 kDa, 5 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	58,252	5
Polymers	58,252	5
Non-polymers	0	0
Water	90	5

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	49.960, 50.000, 126.880
Angle α, β, γ (deg.)	78.955, 88.541, 73.066
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 13 through 53 or resid 71 through 92 or resid 108 through 129))
d_2	ens_1	(chain "B" and (resid 13 through 53 or resid 71 through 92 or resid 108 through 129))
d_3	ens_1	(chain "C" and (resid 13 through 53 or resid 71 through 92 or resid 108 through 129))
d_4	ens_1	(chain "D" and (resid 13 through 53 or resid 71 through 92 or resid 108 through 129))
d_5	ens_1	(chain "E" and (resid 13 through 53 or resid 71 through 92 or resid 108 through 129))
d_6	ens_1	(chain "F" and (resid 13 through 92 or resid 108 through 129))
d_1	ens_2	chain "G"
d_2	ens_2	chain "I"
d_1	ens_3	chain "H"
d_2	ens_3	(chain "J" and resid 2 through 25)

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	ens_1	ASN	ASN	PRO	PRO	A	A	13 - 53	10 - 50
d_1	2	ens_1	LEU	LEU	VAL	VAL	A	A	71 - 92	68 - 89
d_1	3	ens_1	LEU	LEU	ARG	ARG	A	A	108 - 129	105 - 126
d_2	1	ens_1	ASN	ASN	PRO	PRO	B	B	13 - 53	10 - 50
d_2	2	ens_1	LEU	LEU	VAL	VAL	B	B	71 - 92	68 - 89
d_2	3	ens_1	LEU	LEU	ARG	ARG	B	B	108 - 129	105 - 126
d_3	1	ens_1	ASN	ASN	PRO	PRO	C	C	13 - 53	10 - 50
d_3	2	ens_1	LEU	LEU	VAL	VAL	C	C	71 - 92	68 - 89
d_3	3	ens_1	LEU	LEU	ARG	ARG	C	C	108 - 129	105 - 126
d_4	1	ens_1	ASN	ASN	PRO	PRO	D	D	13 - 53	10 - 50
d_4	2	ens_1	LEU	LEU	VAL	VAL	D	D	71 - 92	68 - 89
d_4	3	ens_1	LEU	LEU	ARG	ARG	D	D	108 - 129	105 - 126
d_5	1	ens_1	ASN	ASN	PRO	PRO	E	E	13 - 53	10 - 50
d_5	2	ens_1	LEU	LEU	VAL	VAL	E	E	71 - 92	68 - 89
d_5	3	ens_1	LEU	LEU	ARG	ARG	E	E	108 - 129	105 - 126
d_6	1	ens_1	ASN	ASN	VAL	VAL	F	F	13 - 92	10 - 89
d_6	2	ens_1	LEU	LEU	ARG	ARG	F	F	108 - 129	105 - 126
d_1	1	ens_2	DA	DA	DC	DC	G	G	1 - 2	1 - 2
d_2	1	ens_2	DA	DA	DC	DC	I	I	1 - 2	1 - 2
d_1	1	ens_3	DG	DG	DG	DG	H	H	2	2
d_2	1	ens_3	DG	DG	DG	DG	J	J	2	2

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.300767955039, -0.953653802694, -0.00911382630726), (-0.953300443719, 0.300353377955, 0.0317192742169), (-0.0275118379581, 0.0182283559042, -0.999455264538)	61.2500708687, 43.6688666924, 78.502833075
2	given	(0.974728316968, -0.22124325922, -0.0309213251794), (0.221176199862, 0.97521769649, -0.00561543122649), (0.0313973998204, -0.00136554136945, 0.999506047296)	18.4227243995, 5.40111220593, -26.25171371
3	given	(-0.295611203702, -0.955306427704, -0.00190930173233), (-0.955307583389, 0.295612888751, -0.000664171764323), (0.00119890175615, 0.00162763380915, -0.999997956719)	62.4755049235, 46.079840613, 120.213522431
4	given	(0.99979571612, -0.0091516576149, -0.0180214647498), (0.00946297494477, 0.999806150237, 0.0172659796309), (0.0178599589592, -0.017432989139, 0.999688507864)	2.28247408753, 0.210749908799, 42.0523981051
5	given	(-0.483037051798, -0.875587150935, -0.00472733615303), (-0.87497134934, 0.482478725302, 0.0404897204885), (-0.0331714398835, 0.0236943189055, -0.999168771944)	52.3225193667, 29.3888199524, 146.563709236
6	given	(-0.287994618581, -0.957626667544, -0.00320394701049), (-0.95761726044, 0.288007145761, -0.00458982546874), (0.0053180989019, 0.00174630992356, -0.99998433399)	62.2261553263, 46.2635837524, 120.148297971
7	given	(-0.318977794438, -0.94756249013, -0.0194549210716), (-0.947756606099, 0.318838249228, 0.00997929978737), (-0.00325303718293, 0.021621705003, -0.999760931234)	64.1933340659, 45.0943291589, 120.164814744

Components

#1: Protein

A B C D E F
Heat shock factor protein 5 / HSF 5 / Heat shock transcription factor 5 / HSTF 5

Details:

Mass: 14298.238 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HSF5, HSTF5 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q4G112

#2: DNA chain

G I DNA (25-MER)

Details:

Mass: 7651.962 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)

#3: DNA chain

H J DNA (25-MER)

Details:

Mass: 7704.969 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 363 / Source method: isolated from a natural source / Formula: H₂O

• Has protein modification: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.55 ų/Da / Density % sol: 51.82 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 0.1 M HEPES pH 7.5, 10% v/v glycol, 5% PEG8000

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.9791 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jan 7, 2023
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9791 Å / Relative weight: 1
• Reflection: Resolution: 2→50 Å / Num. obs: 75257 / % possible obs: 96.7 % / Redundancy: 3.52 % / B_iso Wilson estimate: 39.03 Ų / CC_1/2: 0.996 / Net I/σ(I): 10.8
• Reflection shell: Resolution: 2→2.05 Å / Num. unique obs: 5547 / CC_1/2: 0.893

Processing

Software

Name	Version	Classification
PHENIX	1.19.1_4122	refinement
XDS	Jan 10, 2022	data reduction
XDS	Jan 10, 2022	data scaling
PHENIX	1.19.1_4122	phasing
BUSTER	2.10.4	refinement

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→41.51 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.98 / Phase error: 29.3332
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2409	3843	5.11 %
Rwork	0.2129	71306	-
obs	0.2144	75149	96.6 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 60.93 Ų

Refinement step

Cycle: LAST / Resolution: 2→41.51 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4782	2021	0	363	7166

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0071	7196
X-RAY DIFFRACTION	f_angle_d	1.1814	10148
X-RAY DIFFRACTION	f_chiral_restr	0.0686	1084
X-RAY DIFFRACTION	f_plane_restr	0.0196	952
X-RAY DIFFRACTION	f_dihedral_angle_d	27.1896	1593

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	A	X-RAY DIFFRACTION	Torsion NCS	0.907477271798
ens_1	d_3	A	A	X-RAY DIFFRACTION	Torsion NCS	1.07545516813
ens_1	d_4	A	A	X-RAY DIFFRACTION	Torsion NCS	0.660703651164
ens_1	d_5	A	A	X-RAY DIFFRACTION	Torsion NCS	0.907557775724
ens_1	d_6	A	A	X-RAY DIFFRACTION	Torsion NCS	1.18016328907
ens_2	d_2	G	G	X-RAY DIFFRACTION	Torsion NCS	0.403117838363
ens_3	d_2	H	H	X-RAY DIFFRACTION	Torsion NCS	0.657676800035

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2-2.03	0.3251	131	0.3041	2576	X-RAY DIFFRACTION	97.13
2.03-2.05	0.2946	146	0.2802	2676	X-RAY DIFFRACTION	95.99
2.05-2.08	0.2936	138	0.2733	2651	X-RAY DIFFRACTION	95.55
2.08-2.11	0.2824	125	0.2682	2617	X-RAY DIFFRACTION	96.82
2.11-2.14	0.2298	137	0.2537	2616	X-RAY DIFFRACTION	96.49
2.14-2.17	0.3021	158	0.249	2686	X-RAY DIFFRACTION	95.31
2.17-2.21	0.2733	126	0.2458	2603	X-RAY DIFFRACTION	97.64
2.21-2.25	0.342	152	0.2962	2591	X-RAY DIFFRACTION	95.88
2.25-2.29	0.3169	158	0.2824	2618	X-RAY DIFFRACTION	95.4
2.29-2.33	0.2962	137	0.2475	2663	X-RAY DIFFRACTION	97.59
2.33-2.38	0.2778	147	0.2345	2681	X-RAY DIFFRACTION	94.96
2.38-2.43	0.2936	126	0.2416	2595	X-RAY DIFFRACTION	98.16
2.43-2.49	0.2635	143	0.237	2699	X-RAY DIFFRACTION	96.08
2.49-2.55	0.2785	146	0.2285	2593	X-RAY DIFFRACTION	97.58
2.55-2.62	0.2622	137	0.2245	2678	X-RAY DIFFRACTION	96.01
2.62-2.7	0.2632	128	0.2267	2674	X-RAY DIFFRACTION	97.39
2.7-2.78	0.2807	131	0.2328	2654	X-RAY DIFFRACTION	96.1
2.78-2.88	0.2646	148	0.2375	2659	X-RAY DIFFRACTION	98.28
2.88-3	0.2562	145	0.2434	2636	X-RAY DIFFRACTION	96.43
3-3.14	0.2578	158	0.2548	2671	X-RAY DIFFRACTION	96.68
3.14-3.3	0.2444	139	0.2102	2628	X-RAY DIFFRACTION	96.44
3.3-3.51	0.2157	149	0.1993	2627	X-RAY DIFFRACTION	96.69
3.51-3.78	0.2419	142	0.2053	2644	X-RAY DIFFRACTION	96.84
3.78-4.16	0.2371	138	0.1791	2680	X-RAY DIFFRACTION	96.97
4.16-4.76	0.1673	150	0.1631	2617	X-RAY DIFFRACTION	97.16
4.76-5.99	0.215	162	0.1837	2652	X-RAY DIFFRACTION	97.13
6-41.51	0.2267	146	0.2027	2621	X-RAY DIFFRACTION	95.84

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	4.31365674005	6.15279255421	0.0115355225261	9.51206439699	1.58303083614	5.94770566723	-0.0660711902557	0.591010601607	0.113745922025	-1.37273710395	0.0536540960628	0.502930572014	-0.0806615636766	0.0053365351274	-0.0820001272419	0.478178542909	0.0706057288867	0.0026640437099	0.337878234384	0.0357639978388	0.568191180453	32.9963449803	-7.14773625947	30.06817509
2	4.96975467819	-3.23601561278	1.65099610209	3.57384852941	-3.18882681205	3.57723827267	-0.455529721693	0.184547167759	-0.733865384071	-0.881010270021	-0.341002142705	-1.03880184658	-0.55863285804	-0.384448299638	0.22514900215	0.559954256835	0.0326422402751	0.0557031170052	0.226256118861	-0.0799720821647	0.606830959723	37.1139039682	-19.1947326725	33.3435460964
3	6.82618065717	-0.919132671989	5.94567951545	6.16926212901	0.525291699717	7.39101767561	0.340125656409	-0.379085515908	-0.701218641491	-0.350692848533	0.0285770189179	0.154941110747	0.429540653286	-0.4226524736	-0.362597964275	0.395092960143	-0.0307630470961	-0.0317993500848	0.289647660086	0.0311049475724	0.607215842387	31.5889689674	-16.0398044087	39.5663440341
4	2.34217443323	2.9189473697	-0.0682062673513	8.77282809706	3.32738382343	2.55459387541	-0.355068354286	1.27904000221	-0.0779036695943	-1.39635612338	0.69624865324	-2.15930473531	-0.312459548693	1.71240966721	-0.682260782612	0.682020306164	-0.00276590659297	0.13173226547	0.872117408738	-0.013221336077	1.13516743882	44.1959198787	-8.71378496095	37.6944146967
5	5.91678932274	-0.263706234713	0.820688659536	6.19696021979	1.77751967272	3.99619083132	0.126299280165	-0.352383463586	-0.259625034184	0.497950273159	0.0648521506259	0.0605973004722	0.236154585152	-0.253942342311	-0.129316508619	0.237243987971	0.00317549604405	-0.00139023847839	0.243639405847	0.0334767483105	0.38238377935	29.7248085337	-6.49267107021	43.6815193175
6	5.24396015854	-1.91929025663	0.773914422038	9.39916444505	-5.05697783496	6.9582176847	0.319798064245	0.0384084212434	-0.641871117585	-0.938569500831	0.253253507173	1.05291150181	0.755619174263	-1.05540807471	-0.411560756449	0.358902229198	0.0212880439998	-0.0579285785945	0.382484021003	0.0319856111955	0.631131673616	22.5963522815	-8.22758739593	33.1309565377
7	2.05617120204	1.22385200299	1.80701980171	1.48636700264	2.29564452746	3.52876448933	0.048359073256	-0.608649167061	2.46104375116	-0.108235976491	-0.476822147192	0.554335466336	-1.49943865234	-0.351317999986	0.758939583228	0.563005626683	-0.0338780257516	0.0379909572442	0.335553280058	-0.0397788688617	0.929848975227	27.8899298169	5.23722536952	34.9424550327
8	5.282069954	-6.37850906101	-2.35549445295	8.31237703621	4.33752833034	7.79803591767	-0.224375551905	-0.974910540428	-1.14434675212	0.422136753366	0.103885211819	-0.00914493743102	0.306194492808	0.592883693897	0.153734163072	0.262448819951	0.0379802016147	-0.0111427726259	0.303855043904	0.0746870804594	0.518277721825	61.7684725656	7.81818622494	46.1625310802
9	5.24654643563	0.657576709305	2.19891601957	3.93273120631	5.49859031827	8.3061324302	-0.137396378874	0.136390177714	-0.152886938882	-0.112762860382	0.416412812167	-0.631451356138	0.0526495677538	0.400680641401	-0.243146064476	0.169571547806	0.0214071767304	-0.0052764779611	0.275864777228	0.042086556834	0.412006235981	66.7507993478	10.0566500497	37.8917866137
10	3.68393183078	-2.39404393198	-1.46038770186	6.18176156877	2.20069385339	8.13679432919	-0.332107167602	-1.19887843805	-1.95637272974	0.571602829426	-0.212144359631	0.191191092146	1.76099527479	0.962738463018	0.297691607774	0.553791463448	0.0756846460594	0.00566332886745	0.526055031592	0.176875444466	1.08795958089	56.0295588093	-0.85116213513	39.4179755068
11	2.54031372523	-0.0932868659594	1.06160626661	8.23503500348	1.70970850162	4.33181110965	-0.0090378288343	0.458043568883	0.092812998562	-0.294572194747	0.144238577888	-0.090408931951	-0.128345540357	0.0354839805226	-0.133525071306	0.215991245991	0.0141314797453	-0.0136356142739	0.181230530592	0.0180402770226	0.272693132495	58.6919938788	15.1213055172	34.0550710654
12	2.08174468489	-1.69878174961	-3.30120988227	5.53334313538	1.74309192164	9.0899506089	-0.0770167429968	-0.650959965772	0.648656210431	0.395140371987	0.32644270513	-0.0446167453015	-0.232342128628	0.304820334499	-0.146465529708	0.380469674189	0.0378864371196	0.00755363380438	0.363148459427	-0.0177232203165	0.544427404752	57.8538049369	21.2580792299	46.4763984054
13	5.57481615839	-3.28159861923	3.59689623187	8.00245116302	4.19149613588	8.85503352087	-0.44598400558	1.80235131834	-0.522234502244	-0.911909180755	-0.144325751275	0.210121779441	1.02044908503	-0.869577492031	0.509014252727	1.40605191721	-0.304456912683	0.175627962191	1.4912696946	-0.275513372089	0.57493970063	51.6677245294	3.84858912884	5.35569471096
14	7.06128690497	-0.137244998765	-0.569469483439	4.27537969233	5.42133462371	6.97234852346	0.959658740347	0.195480406512	0.204161046075	-0.729084807643	-0.651784822157	-1.39475511285	-0.78283981848	-0.544650931829	-0.117334181589	1.79950745769	-0.154330032772	0.344991290931	0.861017191628	-0.172540589117	1.08956164746	58.038588242	-5.5155760543	8.36768492711
15	6.64284191179	0.801497469297	-1.69561872842	1.13229591828	-1.72705679072	2.6592984805	-0.0636556618246	0.853750003477	-1.93677293336	-1.56861006156	-0.164953565213	0.147470671912	-0.294908332865	-1.60741944258	0.339498081201	1.72453145469	-0.200409887023	-0.122397870513	1.08487286272	-0.419179562728	1.11604306494	44.4915045786	-6.17544508596	10.7195279554
16	5.35728118591	2.84361249992	4.93735020444	9.33099297326	-3.15642965717	8.81844506176	-0.0644788405311	1.15156301876	-1.2430811343	-0.450104798769	-0.489430376973	-1.03842742778	2.51534902048	0.345613308726	0.263009392653	1.13638639525	0.0892845261615	0.132108129383	0.735196529644	-0.40391929479	0.923332953614	56.3044938622	-1.885008264	16.6862316155
17	0.345655061118	-0.798086447048	-0.18219256001	3.22071005006	3.00400513081	4.76725629346	-0.462702513817	0.81812653435	-0.959036020742	-0.751127620573	-0.208792464667	-1.24577812699	0.994996137623	1.77468865394	-0.145228475376	1.11223542234	0.00985353235357	0.44579133852	1.5169946175	-0.304876524422	0.759023454495	62.9268350954	5.54501942616	11.4934048594
18	7.88678971011	2.05981204826	-1.13366529698	2.87399469684	3.16605009008	5.48577087992	-0.632896992098	1.22609271969	-0.935990823741	-0.459979673335	0.588823919802	-0.0952183072877	0.758006405246	-0.161955127851	0.0767246955692	0.730589647099	-0.162421690221	-0.0248001287251	0.632075462539	-0.0931437318293	0.441701407263	49.1586631505	5.33794949899	18.2178908989
19	5.01016304607	3.04121407457	-2.90841657337	4.99090017921	0.204065719917	2.92723754695	0.115987839843	0.64647807396	-1.76740035572	-0.312997255988	1.21767159624	0.215647334018	1.63258064287	-1.92243500073	-1.53104048912	0.92306002886	-0.364123406612	0.0754133007791	0.741826787775	-0.163403224536	0.920015219212	45.6561000488	-0.898982562005	18.4946062691
20	1.66415732307	0.920871480677	0.312062011268	3.64671669992	2.36270796429	1.57319762641	-0.12498590033	0.884430023713	-0.620740897483	-1.53206360886	0.717625495979	1.42882874147	1.15116545466	-1.07271629698	-0.289576927646	1.51231366141	-0.621822690564	-0.33794877002	1.55269516327	-0.127798041016	1.16410380583	39.9746726209	0.785979419371	5.99541435972
21	6.8163563747	6.68723128981	3.80603718508	8.25432637365	4.57295290763	2.55737823027	-0.333369612721	-0.611655348894	0.781850441321	-1.88826538558	-0.593702382747	1.47416735514	-0.702570599419	-0.320298020274	0.95026559967	1.15050118634	-0.434476562615	-0.3547339571	1.62491199013	0.083581408612	0.659645758807	41.6973215969	9.51606451787	4.03563567695
22	8.70351077524	-0.120893106925	-1.18043651555	6.62460864013	0.376191707761	6.30290813156	-0.131103366024	-0.735608588559	0.166384767643	0.517982305422	0.144452040165	-0.626028814646	-0.225739768055	0.0395501614777	0.0336225649619	0.429630097584	0.0829499866077	-0.0614883990935	0.388447243464	-0.0399449044829	0.527306104595	64.5013857083	12.4899565824	87.9604715044
23	2.33173134516	0.158212862963	0.843067274849	9.82360242834	4.02351218875	4.06868981104	-0.0634930106541	-0.200387511635	-0.643345811146	0.201941774193	0.424258882461	0.0342302341846	0.186369196539	0.712965733095	-0.3146435949	0.325502955957	0.0159127379417	-0.0184964808625	0.463450273191	0.00383444411912	0.643051772168	66.3680904576	6.53337101002	78.3806875628
24	4.6511455175	1.87514120654	4.54957673298	6.04462974263	2.26148029352	4.52147196726	0.61473652839	-1.1054717657	-1.63629412244	1.98149289084	0.26845964626	1.26217286228	1.54525427485	-1.37184910981	-0.856465552883	1.01772487837	-0.0352844623107	0.111574491574	0.777125220629	0.118415949811	1.12503391646	57.9171938396	0.65545589996	83.1647058393
25	8.12134300727	0.850293835104	0.73547055224	8.51374438997	0.659757334237	3.95540537445	0.0957119407173	0.290503595946	-0.20892124782	-0.443701026504	0.0923920192742	-0.118180017868	-0.082238572772	-0.0298905580861	-0.111693786911	0.323343045704	0.0542258331605	0.00610438702613	0.265346487536	0.0126754861955	0.339089780575	58.8373867475	15.4072515157	76.9724432641
26	7.17132226111	-3.13657408305	-2.9980340854	5.02784032809	-2.08228516461	6.76748570909	-0.0789181563888	-0.736602798529	1.26563983597	0.0249918004296	0.583547392628	-1.88914213917	-1.07499804081	0.855493122599	-0.326037510939	0.40597716505	0.0423657855598	0.0155266839315	0.414506057186	-0.0947246971641	0.763950858576	65.2814497127	21.384435551	84.3806896085
27	8.48510398121	4.13518359347	1.29091559484	9.1665035607	3.75890408365	9.53989491516	0.26233834108	-0.428610145585	0.137493693723	0.824244371198	0.269040740419	1.02770300062	0.364004199713	-0.733645799795	-0.367665694958	0.448788231079	0.0884846984691	0.0193767088425	0.341559439044	0.0387495871575	0.532733220323	54.7490710763	22.2798376578	89.6120593848
28	6.16678579462	-1.08493397424	1.22440265826	2.8603197425	-1.73061497308	8.61955143625	-0.0818790468976	0.483012926072	-0.46254323957	-0.544400693673	0.122157064154	-0.802825036867	0.372089392022	0.429983069848	0.0358453789109	0.285039189281	0.0604111372973	0.00285466591873	0.25261989859	-0.0315337586498	0.399834461759	36.4504410948	-11.0829377678	74.1658541342
29	3.43474441275	-0.478267417365	5.33023387797	5.70245382341	0.71837815592	8.95550740443	0.304702509922	-0.181770570067	-0.497015683374	-0.0597552413563	-0.106889061018	0.161898332534	0.310571995665	-0.344087574425	-0.160240184396	0.317453628523	-0.0126521389555	-0.00715198486293	0.176986943589	-0.0154219163331	0.354782171021	33.2067496266	-14.8792537675	82.3450816977
30	6.07510056316	1.37428743413	1.81990362118	2.47959395331	-2.20781501985	3.67611374326	0.0498814545546	1.2914244083	-0.283698801812	-1.11224512652	0.398725094323	-1.43021010848	1.03002973676	1.12899726106	-0.410793883875	0.729464411921	0.136864014079	0.10131694962	0.701263295572	-0.125258492677	1.06445756962	46.9464022968	-8.41080119514	79.6274819339
31	6.47374672599	-1.7397288631	0.67561720732	5.84035121586	0.401926257984	6.57623107399	-0.0473466601908	-0.0134794490498	-0.230973517987	0.300437169389	0.0421541260854	-0.0158062141331	0.0558113002667	-0.0827180965128	-9.70990456761E-5	0.243581488889	0.0168834141706	0.00657240062456	0.15679009241	-0.0309171334593	0.298328252788	31.2707466108	-4.26048076775	85.8910828124
32	2.91769206203	-1.53531387433	0.461471538593	3.79081140315	-4.81676609247	7.14011098658	0.411344976066	0.182075657962	-0.530650550165	-0.639321617358	0.373387917819	0.912344008556	0.599939349833	-1.0492008214	-0.637782830084	0.4199123036	-0.00364834422028	-0.0379814861991	0.324779284645	0.0235829195448	0.548829461762	24.3715254426	-7.13277731015	75.7093420092
33	3.62751462587	-2.6483049846	-5.5636602419	4.95797734915	2.05610236969	9.91450045874	0.474502783475	-0.447519117649	3.0958761843	-0.187321124147	0.479711325749	-0.240596978954	-2.10984729024	0.351290566531	-0.423550777746	0.473443333859	0.00969255258762	0.0352446647789	0.418693259968	-0.0697201045042	1.07246366234	29.8415894403	7.02128259056	78.8124107075
34	4.26140538427	0.721883416513	3.68700812679	6.50315196693	1.58130052554	7.51936062585	0.208893252024	-1.25089766493	0.0726525165655	1.17447773063	-0.168078970959	0.648349736974	0.650501712329	-0.366497151976	-0.168787052524	0.914581442281	-0.277557084765	-0.162738820379	0.907379395421	0.175590822336	0.287258287626	43.5650794191	-2.53834854049	114.925027104
35	7.28209164109	-1.01192122232	1.91580193517	4.96360656573	2.92353492335	7.89279475551	0.15964306285	-0.129462733277	-0.486157938737	0.510428814257	-0.489650143447	-1.18527457136	0.192823914371	1.31650627806	0.110264332328	0.64142376839	-0.130850510007	-0.0925819976926	1.34480746688	0.178451541111	0.399843166471	53.3020020285	-3.95390265767	110.302413637
36	9.2644131385	0.667757939284	-3.93016348281	7.86572680502	0.271487298094	8.87296025324	0.276300844281	-0.662658225629	-1.62448303367	0.117963555464	-0.646550284145	-0.194424158374	0.657698606401	1.24636853301	0.33636503772	0.63110518111	0.136329451896	-0.13306838357	0.842695816957	0.109606258277	0.722277786907	48.0218636111	-8.47521930763	103.131670818
37	7.89079823922	1.69762980869	-2.60713767236	4.18031836234	-3.86996998452	7.061942007	0.433335948679	-0.990391492092	-1.02128509365	1.00359886077	-0.735092756877	-0.405284246726	1.06853332638	-0.34965300544	0.14231547749	0.600641492863	-0.188321724844	-0.0359517826854	0.53489856666	0.0889806260595	0.339767354329	38.1534517187	-5.56318083948	103.82443051
38	3.47029494418	-1.49643256118	2.65605569421	4.0434243575	1.19921557165	6.69465978086	0.586771426549	-0.276198474016	0.350507873274	0.53751477752	-0.794110070095	-0.762108200129	-1.1558035102	1.48353423346	0.117764863577	0.864844208071	-0.351780797261	0.0160758490036	0.993457774521	0.0393466375847	0.40444857634	48.8193356235	5.10363420074	106.533205518
39	1.83639690981	0.3776765421	0.920990400002	0.35527516446	0.339111155984	0.594895123823	0.0787251254021	-0.567683909795	0.237262943008	0.268033355997	-0.250754969941	0.36653220075	-0.488953957112	-0.20456084463	-0.0400713927186	1.30522491628	-0.335617453003	-0.160409306904	0.877836869627	-0.293394992345	-0.736096821018	40.6701786683	8.58173373153	115.441676507
40	6.32262456212	2.16566439359	-5.34928796574	1.98221069685	-1.57675162881	4.29072037231	0.0100980866841	-0.516267450311	0.506603822532	0.260227182587	0.0884737037547	0.0385898536202	-0.0194314521951	0.43731254202	-0.125015212666	0.257745279734	0.0688916536928	-0.0309505761839	0.233915657314	-0.00502289330861	0.343209366762	36.984961927	3.75190961523	45.0048054205
41	0.482156854041	1.28400933894	-0.342566915781	3.35965133145	-1.15652924652	0.414155303416	0.253988618226	0.62650671618	0.47138553838	-1.03486557968	0.196203004192	0.55623283721	0.0263561815801	1.11280191833	-0.367126972703	0.575122350292	-0.0706909653264	0.00610220376619	0.979735181298	0.148080932667	0.360937427363	54.9920592825	22.5337764605	13.3797419179
42	0.281981753242	-0.425095242608	0.0632636685725	2.19949163427	-2.03303215549	2.4068234222	-0.219931251702	1.08921069166	0.230735675611	-1.11440117727	0.572889005959	0.0107834608071	-0.828441951471	-0.245088697484	-0.106192952763	0.926956156742	-0.197021512488	0.0211014341401	0.876919874769	0.16393024768	0.344719748786	55.1890900487	22.3347599504	12.7723024187
43	4.37120803912	2.13725265331	-2.38579923182	2.78130765826	-1.7366358396	3.14341448712	0.12068081265	-0.318483645056	0.560114179105	0.153461365549	0.0971504341239	0.385866698034	-0.119784401785	-0.178385816474	-0.258682258893	0.222219286109	0.0554561359928	-0.0160726186644	0.295794785409	-0.0234545956999	0.523759822809	36.9804731838	6.70165451896	44.3540108494
44	5.81143427534	-1.83220606284	-5.22383455278	6.0073963325	5.49901426774	7.57272489227	0.236922166334	0.470522293472	0.359927668843	-0.765020531553	0.355725239348	-0.834995427321	2.46368433577	1.29434970589	-0.267227511286	0.809307384267	0.180918872282	0.0520728803277	0.436826015967	0.109840299404	0.438077072882	59.0235537677	16.5704464977	63.8317214031
45	2.11697635421	2.66601690047	-2.8068908593	3.47951592211	-3.68632670427	3.84778508723	-0.0724751498681	-0.104929936967	1.10728720021	-0.320868117842	0.395597896305	1.79396881489	0.0661116758503	-0.341094376948	-0.446046366572	0.383113731441	0.0517232634035	-0.0100980070051	0.417456196193	0.131496942464	0.739217774286	43.038169597	14.5303538874	73.3468369294
46	5.05108581674	1.66856614811	-2.34368158809	1.79944565943	-0.541677829078	6.16308815041	0.251454972904	-0.310493377294	0.328394278711	0.233970856908	-0.00145225392533	0.308565014704	-0.160817633182	-0.180028393148	-0.364263865266	0.350783112544	0.00048927630347	0.0273736062142	0.277497554527	0.00974038575423	0.441490455704	34.1940127023	4.53270716094	93.9999331872
47	0.277962993818	-1.12379436234	1.2093570979	8.72884262001	-3.10838619731	6.02405246475	0.0299518222014	-1.81094650975	0.0415945982308	1.84329260921	1.14927249237	1.17454559751	2.23592344998	-0.595609194774	-0.480379999318	1.38804164125	-0.291845443326	0.168225468677	2.02258942862	0.0283498749947	0.648209167601	22.8407815532	-4.87955938028	114.944971853
48	0.278138119289	-0.965195457429	0.211597538152	4.45940413545	-1.01055829878	0.208781660317	0.765583478718	-1.39557594451	0.281211156667	1.47574970567	-0.3360722821	1.30480877994	-0.907291942478	-2.50138463747	-0.0870693890492	0.917269910749	-0.266924562574	0.407913800463	1.57300534418	-0.0865676640965	0.522611179042	24.0881895782	-0.0909229918036	110.343731004
49	4.93579297065	3.55080454467	-3.6621771788	4.15775802687	-2.60919439198	4.13683522691	0.136319661092	0.230201100934	0.731604759705	-0.171484800564	0.301971655146	0.320230703059	-0.191391322043	-0.0256061289945	-0.51104203134	0.33262911352	0.0507209199046	-0.0282368055935	0.286074760437	0.0191316614916	0.485810553942	44.0064873525	11.8240583844	76.9347402296

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 11 through 23 )	A	A	11 - 23	1 - 13
2	2	chain 'A' and (resid 24 through 29 )	A	A	24 - 29	14 - 19
3	3	chain 'A' and (resid 30 through 50 )	A	A	30 - 50	20 - 40
4	4	chain 'A' and (resid 51 through 76 )	A	A	51 - 76	41 - 51
5	5	chain 'A' and (resid 77 through 108 )	A	A	77 - 108	52 - 72
6	6	chain 'A' and (resid 109 through 126 )	A	A	109 - 126	73 - 90
7	7	chain 'A' and (resid 127 through 131 )	A	A	127 - 131	91 - 95
8	8	chain 'B' and (resid 11 through 29 )	B	B	11 - 29	1 - 19
9	9	chain 'B' and (resid 30 through 50 )	B	B	30 - 50	20 - 40
10	10	chain 'B' and (resid 51 through 76 )	B	B	51 - 76	41 - 52
11	11	chain 'B' and (resid 77 through 112 )	B	B	77 - 112	53 - 76
12	12	chain 'B' and (resid 113 through 131 )	B	B	113 - 131	77 - 95
13	13	chain 'C' and (resid 13 through 23 )	C	C	13 - 23	1 - 11
14	14	chain 'C' and (resid 24 through 29 )	C	C	24 - 29	12 - 17
15	15	chain 'C' and (resid 30 through 37 )	C	C	30 - 37	18 - 25
16	16	chain 'C' and (resid 38 through 50 )	C	C	38 - 50	26 - 38
17	17	chain 'C' and (resid 51 through 76 )	C	C	51 - 76	39 - 51
18	18	chain 'C' and (resid 77 through 107 )	C	C	77 - 107	52 - 72
19	19	chain 'C' and (resid 108 through 112 )	C	C	108 - 112	73 - 77
20	20	chain 'C' and (resid 113 through 120 )	C	C	113 - 120	78 - 85
21	21	chain 'C' and (resid 121 through 129 )	C	C	121 - 129	86 - 94
22	22	chain 'D' and (resid 10 through 37 )	D	D	10 - 37	1 - 28
23	23	chain 'D' and (resid 38 through 50 )	D	D	38 - 50	29 - 41
24	24	chain 'D' and (resid 51 through 76 )	D	D	51 - 76	42 - 53
25	25	chain 'D' and (resid 77 through 108 )	D	D	77 - 108	54 - 72
26	26	chain 'D' and (resid 109 through 120 )	D	D	109 - 120	73 - 84
27	27	chain 'D' and (resid 121 through 131 )	D	D	121 - 131	85 - 95
28	28	chain 'E' and (resid 12 through 29 )	E	E	12 - 29	1 - 18
29	29	chain 'E' and (resid 30 through 50 )	E	E	30 - 50	19 - 39
30	30	chain 'E' and (resid 51 through 76 )	E	E	51 - 76	40 - 52
31	31	chain 'E' and (resid 77 through 108 )	E	E	77 - 108	53 - 71
32	32	chain 'E' and (resid 109 through 126 )	E	E	109 - 126	72 - 89
33	33	chain 'E' and (resid 127 through 132 )	E	E	127 - 132	90 - 95
34	34	chain 'F' and (resid 12 through 23 )	F	F	12 - 23	1 - 12
35	35	chain 'F' and (resid 24 through 37 )	F	F	24 - 37	13 - 26
36	36	chain 'F' and (resid 38 through 50 )	F	F	38 - 50	27 - 39
37	37	chain 'F' and (resid 51 through 86 )	F	F	51 - 86	40 - 58
38	38	chain 'F' and (resid 87 through 120 )	F	F	87 - 120	59 - 80
39	39	chain 'F' and (resid 121 through 130 )	F	F	121 - 130	81 - 90
40	40	chain 'G' and (resid 1 through 15 )	G	G	1 - 15
41	41	chain 'G' and (resid 16 through 25 )	G	G	16 - 25
42	42	chain 'H' and (resid 2 through 11 )	H	H	2 - 11
43	43	chain 'H' and (resid 12 through 25 )	H	H	12 - 25
44	44	chain 'I' and (resid 1 through 5 )	I	I	1 - 5
45	45	chain 'I' and (resid 6 through 10 )	I	I	6 - 10
46	46	chain 'I' and (resid 11 through 20 )	I	I	11 - 20
47	47	chain 'I' and (resid 21 through 25 )	I	I	21 - 25
48	48	chain 'J' and (resid 1 through 10 )	J	J	1 - 10
49	49	chain 'J' and (resid 11 through 25 )	J	J	11 - 25