PDB-9e4w: Structure of Bacillus phage SPO1 anti-CBASS 4 (Acb4) in complex w...

Basic information

• Entry: Database: PDB / ID: 9e4w
• Title: Structure of Bacillus phage SPO1 anti-CBASS 4 (Acb4) in complex with 3'3'-cGAMP
• Components: anti-CBASS 4 (Acb4)
• Keywords: VIRAL PROTEIN / anti-cbass / immune evasion / viral sponge
• Function / homology: Phage protein (N4 Gp49/phage Sf6 gene 66) family / Phage protein (N4 Gp49/phage Sf6 gene 66) family / Chem-4BW / Gp1.3
• Biological species: Bacillus phage SPO1 (virus)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.08 Å
• Authors: Chang, R.B. / Toyoda, H.C. / Hobbs, S.J. / Richmond-Buccola, D. / Wein, T. / Burger, N. / Chouchani, E.T. / Sorek, R. / Kranzusch, P.J.

Funding support

United States, 1items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	1DP2GM146250-01	United States

• Citation: Journal: Biorxiv / Year: 2024; Title: A widespread family of viral sponge proteins reveals specific inhibition of nucleotide signals in anti-phage defense.; Authors: Chang, R.B. / Toyoda, H.C. / Hobbs, S.J. / Richmond-Buccola, D. / Wein, T. / Burger, N. / Chouchani, E.T. / Sorek, R. / Kranzusch, P.J.

History

Deposition	Oct 25, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 29, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: anti-CBASS 4 (Acb4)

B: anti-CBASS 4 (Acb4)

C: anti-CBASS 4 (Acb4)

D: anti-CBASS 4 (Acb4)

E: anti-CBASS 4 (Acb4)

F: anti-CBASS 4 (Acb4)

G: anti-CBASS 4 (Acb4)

H: anti-CBASS 4 (Acb4)

I: anti-CBASS 4 (Acb4)

J: anti-CBASS 4 (Acb4)

K: anti-CBASS 4 (Acb4)

L: anti-CBASS 4 (Acb4)

M: anti-CBASS 4 (Acb4)

N: anti-CBASS 4 (Acb4)

O: anti-CBASS 4 (Acb4)

P: anti-CBASS 4 (Acb4)

Q: anti-CBASS 4 (Acb4)

R: anti-CBASS 4 (Acb4)

S: anti-CBASS 4 (Acb4)

T: anti-CBASS 4 (Acb4)

hetero molecules

Summary:

• 233 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	232,915	40
Polymers	219,427	20
Non-polymers	13,488	20
Water	20,213	1122

1

A: anti-CBASS 4 (Acb4)

B: anti-CBASS 4 (Acb4)

C: anti-CBASS 4 (Acb4)

D: anti-CBASS 4 (Acb4)

hetero molecules

Summary:

• defined by author&software
• 46.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	46,583	8
Polymers	43,885	4
Non-polymers	2,698	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	6130 Å2
ΔGint	-41 kcal/mol
Surface area	17920 Å2
Method	PISA

2

E: anti-CBASS 4 (Acb4)

F: anti-CBASS 4 (Acb4)

G: anti-CBASS 4 (Acb4)

H: anti-CBASS 4 (Acb4)

hetero molecules

Summary:

• defined by author&software
• 46.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	46,583	8
Polymers	43,885	4
Non-polymers	2,698	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	6150 Å2
ΔGint	-41 kcal/mol
Surface area	17790 Å2
Method	PISA

3

I: anti-CBASS 4 (Acb4)

J: anti-CBASS 4 (Acb4)

K: anti-CBASS 4 (Acb4)

L: anti-CBASS 4 (Acb4)

hetero molecules

Summary:

• defined by author&software
• 46.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	46,583	8
Polymers	43,885	4
Non-polymers	2,698	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	6100 Å2
ΔGint	-42 kcal/mol
Surface area	17870 Å2
Method	PISA

4

M: anti-CBASS 4 (Acb4)

N: anti-CBASS 4 (Acb4)

O: anti-CBASS 4 (Acb4)

P: anti-CBASS 4 (Acb4)

hetero molecules

Summary:

• defined by author&software
• 46.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	46,583	8
Polymers	43,885	4
Non-polymers	2,698	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	5930 Å2
ΔGint	-41 kcal/mol
Surface area	17460 Å2
Method	PISA

5

Q: anti-CBASS 4 (Acb4)

R: anti-CBASS 4 (Acb4)

S: anti-CBASS 4 (Acb4)

T: anti-CBASS 4 (Acb4)

hetero molecules

Summary:

• defined by author&software
• 46.6 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	46,583	8
Polymers	43,885	4
Non-polymers	2,698	4
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	6060 Å2
ΔGint	-42 kcal/mol
Surface area	17740 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	54.284, 56.496, 167.581
Angle α, β, γ (deg.)	87.529, 89.020, 81.580
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S T
anti-CBASS 4 (Acb4)

Details:

Mass: 10971.354 Da / Num. of mol.: 20
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacillus phage SPO1 (virus) / Production host: Escherichia coli (E. coli) / References: UniProt: B6V2Y3

#2: Chemical

A-201 B-201 C-101 D-301 E-101 F-101 G-101 H-101 I-101 J-101 K-101 L-101 M-101 N-101 O-101 P-101 Q-101 R-101 S-4201 T-101
ChemComp-4BW / 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one / 3',3' cGAMP / c-GMP-AMP / c[G(3',5')pA(3',5')p]

Details:

Mass: 674.411 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: C₂₀H₂₄N₁₀O₁₃P₂ / Feature type: SUBJECT OF INVESTIGATION

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 1122 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y
• Has protein modification: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.31 ų/Da / Density % sol: 46.86 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, hanging drop / Details: 18% PEG-4000, Tris-HCl pH 8.80, and 0.1 M MgCl2

Data collection

• Diffraction: Mean temperature: 80 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: NSLS-II / Beamline: 17-ID-2 / Wavelength: 0.97934 Å
• Detector: Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 3, 2024
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97934 Å / Relative weight: 1
• Reflection: Resolution: 2.08→83.71 Å / Num. obs: 82527 / % possible obs: 98.4 % / Redundancy: 3.6 % / B_iso Wilson estimate: 19.67 Ų / CC_1/2: 0.988 / R_pim(I) all: 0.092 / Net I/σ(I): 4.2
• Reflection shell: Resolution: 2.08→2.26 Å / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4126 / CC_1/2: 0.683 / R_pim(I) all: 0.388

Processing

Software

Name	Version	Classification
PHENIX	1.21_5207	refinement
XDS		data reduction
Aimless		data scaling
PHENIX		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.08→45.6 Å / SU ML: 0.265 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 28.7266
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2522	1409	1.71 %
Rwork	0.2189	81091	-
obs	0.2194	82500	69.37 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 32.12 Ų

Refinement step

Cycle: LAST / Resolution: 2.08→45.6 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14517	0	900	1122	16539

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0015	15731
X-RAY DIFFRACTION	f_angle_d	0.4028	21425
X-RAY DIFFRACTION	f_chiral_restr	0.0401	2477
X-RAY DIFFRACTION	f_plane_restr	0.0033	2584
X-RAY DIFFRACTION	f_dihedral_angle_d	10.6835	5496

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.08-2.15	0.443	6	0.2584	473	X-RAY DIFFRACTION	4.03
2.15-2.24	0.2843	46	0.2471	2593	X-RAY DIFFRACTION	22.21
2.24-2.34	0.2694	88	0.2415	5065	X-RAY DIFFRACTION	43.23
2.34-2.46	0.2723	131	0.2459	7022	X-RAY DIFFRACTION	60.09
2.46-2.62	0.2806	150	0.2436	8997	X-RAY DIFFRACTION	77.26
2.62-2.82	0.2783	193	0.2478	11030	X-RAY DIFFRACTION	94.21
2.82-3.1	0.2846	207	0.2368	11445	X-RAY DIFFRACTION	97.98
3.1-3.55	0.2409	191	0.2118	11473	X-RAY DIFFRACTION	98.26
3.55-4.47	0.2394	191	0.186	11515	X-RAY DIFFRACTION	98.4
4.47-45.6	0.2229	206	0.2138	11478	X-RAY DIFFRACTION	98.15

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	0.0193537473228	0.0212054794902	0.0136775094126	0.0245196670724	0.0070663010602	-0.00225291483817	0.00227432522517	0.0420159807864	0.00974511731799	-0.0964776955991	-0.0182760619349	0.157520393045	-0.102722759983	-0.115220514115	-0.0136747058523	-0.638617320815	-0.0123975952566	-0.241638642815	0.151573962034	-0.0311549235394	0.153123621354	-6.586	-2.007	-1.809
2	0.0311516899136	-0.0341135942196	-0.0295658295689	0.0446458370952	0.0480150111367	0.0617491228294	0.00302148831593	0.0127672004292	0.0281680096726	0.0207963310079	-0.0192994979312	0.0542323323704	0.0663507553139	-0.0809150031223	-0.0710067805546	-0.0650714351449	0.0344768074207	-0.0665880434887	0.00947736477862	-0.00070709740711	0.215266582862	4.777	4.166	1.696
3	0.105776287645	0.0142615952931	-0.0912901024747	0.0264183051382	-0.00122141698191	0.0624795360206	-0.0169825884336	0.197143969161	-0.0863095166095	-0.0775527045637	0.000423187579326	0.006423628279	-0.0169152786327	-0.00853040319677	-0.01807426499	0.0640242804232	-0.0177261478322	-0.032272181973	0.117312678584	0.00896443007264	0.10125645294	1.69	-3.91	-2.599
4	0.00957004417962	-0.00222533698112	0.00234993004116	0.00733939098003	0.00121961098442	0.00263211188576	-0.0293635499283	0.0144021421954	-0.0449875155823	0.0700319529508	-0.0695651104094	0.0658761957035	-0.0133629660507	-0.0928669228266	-0.000129122896	0.171497652345	0.00698759839375	-0.00856171453835	0.173708312152	0.00038006968921	0.16853892022	-6.483	-17.683	-6.735
5	0.00728178738089	-0.00502020787927	-0.00569569798228	0.0137604138854	0.00996231549849	0.0074401567154	-0.0195993562704	-0.0205846273927	-0.000126515414	0.033107155538	-0.0247706177465	-0.0103783145959	0.0234672596697	0.00885581267073	-0.0433568560786	0.0617439423925	0.00724623047567	-0.154110516141	0.334878876578	0.0865118151944	0.182546119584	25.789	6.264	16.721
6	0.0118930169169	-0.0223840990349	0.0217611902963	0.0403141752367	-0.041137551803	0.0396912382048	0.0128103463985	-0.00896990935876	-0.04402667183	0.00391882430963	-0.0197571928555	0.0215223951311	0.0384057978148	-0.0115942067399	-0.0228575062119	-0.00291631329946	0.10140876849	-0.0642912770617	0.210914757908	0.00630769941912	0.15031323603	28.849	-1.128	12.974
7	0.0463423890853	-0.00741955057029	0.0341869202313	0.00417636423447	-0.00850621508137	0.0296165328808	-0.0523590431874	-0.000534676893643	0.02166496757	0.039671234537	-0.0409912211456	-0.0214888072997	-0.132337075252	0.0453198368021	-0.0232371332651	0.0880543493022	-0.0134309340617	-0.00871571690577	0.254723058189	-0.0151998967774	0.197175069581	30.579	6.468	7.312
8	0.18414537888	-0.0882555612073	-0.1789022126	0.0849775135444	0.102004146844	0.180451661647	0.0702425405433	-0.214022801824	0.255345494264	-0.164702899929	0.159117482608	0.0343889837359	-0.179155391255	-0.0306590859938	0.101365953921	0.03864501656	-0.0214176600816	-0.02532591518	0.0989720947536	0.00213297566227	0.0657512055588	15.148	6.406	6.87
9	0.138036408582	0.0634960567014	0.0235659507611	0.109310472557	-0.00211304374983	0.0100163954282	-0.00294861418673	-0.0467553021641	-0.02098068805	0.00476755159471	-0.0450620929689	-0.022212201967	0.0492735653183	-0.0480448878791	-0.0688485473154	0.0954867507939	-0.120236387307	-0.0360278172832	0.20305841448	0.0715941436497	0.106828453506	10.348	-9.858	17.687
10	0.206206967165	0.0410516200237	0.0742705620397	0.0101693310698	0.00401739125651	0.0303565599295	0.00955982776983	-0.0912571459487	-0.065908460539	0.00903925730935	0.0756718865546	-0.0840734250668	0.0519373156136	0.027955610205	0.0727211527499	-0.335056311215	-0.104232557915	-0.247351274233	0.125632163504	-0.147989284661	0.22990285166	21.33	1.53	4.855
11	0.0132698112213	0.00429433611392	0.00838128611487	0.00609821395427	-0.00221447991878	0.0350119765274	-0.0268538970821	-0.0296934628424	0.0345576812859	0.0210168471484	0.0693554412117	-0.0350519106441	-0.0433784685609	0.0698079176521	0.00767458053942	0.0904841758989	-0.044609850046	0.00733638682226	0.2029884361	0.0120057505455	0.244953024039	34.941	7.532	-2.419
12	0.00293958178185	-0.00288171420697	0.00180958416589	0.0177474587384	0.00942742825507	0.00311111825682	-0.0314003537992	0.0245956091975	0.0072709932027	-0.0758579144941	0.00741779594408	0.0460887934889	0.00918955598972	-0.0642909334981	-0.018824427369	0.39937712658	-0.00796418963197	-0.0906571031318	0.272620955916	0.0753527236923	0.0596143195391	8.396	-0.433	-26.632
13	0.0295611411607	0.0228781097123	0.0184928800135	0.05145252978	0.0500220965606	0.0362197424458	0.0417824983768	0.13603570058	-0.00943693819249	-0.138204545704	0.0330585915557	-0.0623485764455	-0.0683863683877	0.0860157308326	0.0393165842545	0.152041372196	-0.0308967591865	-0.00651657715634	0.0776292296631	0.0276594876255	0.139151692031	16.402	-2.822	-20.493
14	0.0572488403356	-0.023982463156	0.0216689904554	0.0535009539415	-0.0246894273844	0.00771274588738	0.0108378493907	-0.0429838244845	0.0137700713149	0.00734751690174	0.0741116156752	-0.0695528292623	0.00327017794911	0.121681228827	0.0429890306493	-0.029260985054	-0.157338859719	-0.0165384811919	0.186601402313	-0.0180352494914	0.221963527351	21.115	-2.222	-15.202
15	0.0102345115776	0.00612515615786	-0.00775253647918	0.0123659768033	0.001093921036	0.0146131792329	-0.0328892379295	0.0446759839782	0.00636717840504	0.0255248561304	0.00464920604231	0.051574843497	-0.0178684170093	-0.0131257517213	-0.007755970476	0.0932158176101	-0.034720842268	-0.00200441193377	0.163630709008	-0.0447762400319	0.191559017321	4.354	-19.342	-17.051
16	0.0273754848072	0.0195954347043	-0.0381965814601	0.00550919076803	-0.00833703810909	0.0267661896405	0.022472517255	-0.0328277787007	-0.00750615810422	0.0109043742532	0.0290220437693	-0.012565696578	0.0130527359037	-0.0176110763141	-0.0028412924664	0.102971351519	0.0116973821253	0.00800778383528	0.141193011166	0.0245583034856	0.150345807511	13.567	-0.57	-15.665
17	0.00496281630165	-0.0086261640348	-0.00182905252876	0.0146156652089	0.00227309624529	0.000693569079812	0.023771000069	0.043717383232	0.0214393660359	-0.0540576723242	0.00495930348816	-0.041822566524	-0.0700185263744	-0.00424011174592	0.0102126263	0.155432145356	0.00879529841941	0.03825848888	0.107787222355	0.0628880125076	0.209746778016	14.763	15.954	-17.178
18	0.0339726779758	0.0169912325205	0.0197750316633	0.0119167612357	0.00806160030509	0.0155515661935	0.0522608643385	0.00428414259941	-0.0247262118099	0.0164896834949	0.0129242053867	-0.042200102515	0.0280070975227	0.038618358572	0.0187980031715	0.186019483744	0.131557206823	0.00619753033968	0.315182436382	0.0600249280465	0.154141285333	30.082	-21.383	2.18
19	0.00449989113389	-0.0122737157048	-0.0404888072637	0.00889195478736	0.030303705054	0.141255631706	0.0194012613549	0.0160241755551	-0.1748634923	0.0763750790275	0.081814685896	0.087287947544	0.210391280952	0.183614431855	0.0743608214287	0.0402749356727	-0.0343112839885	-0.0138700775555	0.0548352373939	0.0378093056265	0.203047990744	20.253	-19.23	-4.909
20	0.0327217375318	0.033002366513	0.00587852692781	0.0602274934777	0.0334586841059	0.0307237983264	0.0117520225008	0.00637078576844	0.0398890550977	-0.00224874015678	0.0329198099555	0.0112029663073	-0.0682453973311	0.0142789354156	0.0288180370984	0.074703488337	-0.060571263649	0.0429306876838	-0.0204413394008	-0.0634278510846	0.334283566561	35.281	-5.021	-10.691
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58	-0.00138799013219	-0.00461010543145	-0.000224037665061	0.00717725163736	0.00477955913068	0.00342162528988	-0.00917468526253	0.134362832212	0.0227945966752	-0.0132334422822	0.0537087194487	0.11487342558	-0.0356868114825	-0.0362706155394	0.0300799048519	0.535920410875	0.41593624377	-0.302145741162	0.504605024718	-0.153928116008	0.426059867138	-5.895	2.993	-90.501
59	0.225967208244	-0.165289052257	0.170623073432	0.114604382198	-0.10988000163	0.141903814993	-0.159153127756	0.11793103744	0.062761637455	0.00898474816024	-0.163930722985	0.0521738037476	0.089505789597	-0.182053709015	-0.192148486908	0.410559457195	0.0282738683149	-0.0263977372477	0.454280778502	-0.191384737197	0.300371682175	-0.252	-5.892	-82.368
60	0.0358885192552	0.0208242366658	0.00599553893918	0.015014206375	0.00639889614817	0.0165011155984	0.00660555496689	0.0801162140612	0.0355541476108	0.00813798092187	-0.030181854605	0.0219827075909	-0.0669218780174	-0.130288413247	0.00623110298237	0.401668220524	0.217078004375	-0.142227910006	0.628704151517	-0.328738792936	0.646777537383	-3.372	5.311	-82.744
61	0.00202552811808	0.00102569313669	0.00214783224861	0.00260202817283	0.00223273356127	0.0023840480935	-0.0403442179123	0.0283158653154	0.00437632823382	-0.0296490438634	0.00218491501928	0.0131088947646	0.0161732553839	-0.0341887326907	-3.94331274309E-6	0.483223617388	-0.243863001002	-0.134554354832	0.793733463794	-0.146010832386	0.780589803552	-22.02	-1.086	-68.559
62	0.0121203783603	-0.0205309764177	-0.0223802326667	0.0208066490822	0.0315488376363	0.0226203763433	-0.0779975905371	0.0881954425994	0.079981439186	0.0156531683479	-0.180798463431	0.029352095209	0.132182253342	-0.283831335956	-4.30841932683E-5	0.400921367833	-0.0432102957274	0.152383084522	0.543672130886	-0.227708065318	0.632773600399	-10.374	8.308	-63.123
63	0.0678456496696	-0.00118313626894	0.0532013583108	0.00324375312812	-0.00780414343208	0.0576338420738	-0.145760353174	-0.0137445757243	-0.0093340322075	-0.043527687289	-0.0266756334279	0.0514893431613	0.0114860526741	-0.14898621819	-0.0609311743235	0.506500932414	-0.163884161225	0.16450046066	0.722493176875	-0.391493421366	0.625976098898	-11.727	-1.743	-66.991
64	0.00313709675412	0.000975622522674	0.0010164418238	0.0108659723655	-5.7256502331E-5	0.00416186966663	0.0348699914483	-0.0139720459707	0.0426733507799	0.0592339826088	0.00625403007711	0.0116088274497	-0.061773549144	0.0412706887719	0.0124210794043	0.448368801303	-0.180388418556	0.119755736552	0.669098789171	-0.169063436383	0.307922311203	15.485	15.788	-60.967
65	0.0348526695974	-0.0198144396988	-0.0402193253037	0.0380433143315	0.0637405722929	0.0815146769697	-0.177784446856	-0.0661496741586	0.135303636179	0.0819601345822	-0.101075479135	0.142028404187	0.00228900901755	-0.0842434184273	-0.415071215695	0.516852501542	-0.0917184310472	0.325110325673	0.47734558889	-0.526685468139	0.406247947504	1.199	10.457	-58.776
66	0.0218735900777	-0.0258968962934	-0.00265340825593	0.0144484968583	-0.000759033866577	0.0034859069412	-0.0587028135751	-0.100977006749	0.106463464002	-0.187546249861	-0.0182872821239	0.105202566554	-0.0608878114475	-0.010885371627	3.09618502233E-5	0.487008699782	-0.0693250024362	-0.0183709868405	0.449333536849	-0.150017720044	0.403325830264	9.261	11.799	-67.499
67	0.0449988644062	0.00610243141848	0.0868447169491	0.012904350336	0.00971114878402	0.187462842594	0.0587650208242	0.0345754486666	-0.108226120622	-0.0485480360542	0.00057133396033	0.138399653065	0.281949914306	0.0868350508171	0.0379212105591	0.585433034915	-0.0151812182256	0.0574460289238	0.136703459248	0.0441585841636	0.250553854665	-23.055	15.251	-104.988
68	0.0222735483656	-0.01193307678	-0.024794868382	0.0112782770617	-0.0071963763906	0.0328066755054	-0.046772711187	-0.0166688349282	0.0550724061679	-0.0119579153653	0.130960521037	-0.153446180468	0.175787749391	0.00768771688767	0.000474639940006	0.370649671725	0.0679888345921	-0.0317697768955	0.338329460589	-0.0134498307425	0.248273075449	-17.15	23.356	-105.978
69	0.105836442912	0.0781673621702	0.034664387304	0.114673025369	0.0682563758974	0.0383650527254	0.0575245897717	-0.0571739333401	0.0262968594832	0.0898184192259	-0.01078773927	0.254131313028	0.220320185477	-0.0902692879305	-0.00467774275582	0.538398861333	-0.0113781953735	0.0492166901161	0.196413782461	0.0487860325309	0.254627153198	-28.512	20.345	-102.025
70	0.0587447995965	-0.0519311640721	0.0159238601739	0.0632377048033	0.0121553686919	0.0494673130719	0.00695919415165	0.0787520276192	-0.0157271989178	-0.102915452324	0.0462103075597	-0.0442260572168	0.0717816049568	0.00454528707156	0.0406168518553	0.755940192758	0.04643832069	0.141317271286	0.204783626893	0.11604243201	0.10230715296	-16.128	44.985	-120.948
71	0.0373354674811	-0.0112586668255	0.0209797960001	0.00415936350055	-0.00198996528053	0.00780387980737	0.0760000615341	-0.00166065917647	0.0701286703051	-0.0984885188929	-0.0189219984418	0.0177489706249	0.0561654251818	0.11938530291	0.0616066383717	0.600619060132	-0.122744972961	0.163720755972	0.222883484269	0.0424306399095	0.276614922082	-12.271	42.061	-114.695
72	0.33062327022	0.0916573510953	-0.0434813436992	0.161977751562	-0.0693400056204	0.286744210461	0.0758029463581	-0.0601792756393	0.0165983482426	-0.344732846964	-0.173332936575	0.0189410875775	0.127531242917	0.19884929842	-0.0668503681979	0.54692142904	0.0373939912632	0.0250353976368	0.239333285709	-0.00439064712229	0.13819380215	-20.414	31.884	-114.863
73	0.0976098808819	-0.060204523945	0.0913541514394	0.0886696698177	0.00830057801485	0.184908547188	0.0998148025252	-0.207823237187	0.08329307483	-0.135915336428	-0.0718526596816	-0.0377745592759	-0.0491547438672	0.120975701676	0.0168096731672	0.567638750372	-0.0387043163429	0.10556336662	0.282922639246	-0.0249925833091	-0.0101623945588	-16.245	43.717	-108.547
74	0.0019938708456	-0.00019453248572	-0.00162063095274	0.00223971029531	0.000374828609342	0.00168108738441	-0.0234068391437	0.0187516597246	0.00779565704463	-0.0131576655705	-0.0167896379542	0.0409352991917	-0.0178239830223	-0.0299828025546	0.0001460366656	0.665447885635	0.143962192958	-0.0242379741541	0.514638092744	-0.0719506136258	0.498028464357	-44.254	50.865	-103.452
75	-1.9209675103E-5	0.00020846782305	0.000302087208854	0.00682361951079	-0.000353540090025	0.00183505945384	0.019130163387	0.0262438075006	0.00469595927636	-0.00544530301092	-0.0145423106117	-0.02237111367	-0.0315577285692	0.00689419950614	-1.44087404969E-5	0.658370046908	0.166372489546	-0.0749939989695	0.535092092791	0.0493711044163	0.378858086522	-37.294	50.609	-109.95
76	0.0400570484501	-0.0729248536965	-0.0385285359619	0.131041386189	0.0809338910469	0.034791508569	-0.048874726	0.130914574183	-0.238710386443	-0.105943715548	-0.203898012946	0.260361257308	-0.0988647739969	-0.208883622051	-0.0072773318656	0.427547396682	0.0627259450657	-0.0300854733081	0.394251932399	-0.0669788486071	0.30814440764	-38.782	41.431	-99.882
77	0.00130276374263	0.00057740936116	0.000392042493341	0.000300978490064	0.000552756665433	-0.000778018601572	-0.0252900025945	0.0174845893448	0.0552833345947	-0.0055493428582	0.0105107660226	0.0035847261818	-0.0561510403451	0.0340237321782	-1.12629758166E-5	0.612626223466	0.0299767096121	0.0114712707075	0.243896170995	-0.0234351598449	0.219369823289	-22.8	54.854	-95.414
78	0.0323073496312	-0.00291779963283	-0.0332122436941	0.0155461065659	-0.0132646765481	0.0373505425393	0.0544706492321	0.0828516961301	-0.199471471977	0.012211248023	-0.0359702166409	0.147059087177	-0.115992040034	-0.146637297429	-4.51008523022E-5	0.440383584822	0.00614349623729	-0.0170998446129	0.365042166106	-0.0318890836948	0.341827982386	-36.597	39.015	-105.882
79	0.0594675778124	-0.00528122933101	-0.00455489035902	0.113491747542	-0.0578159468121	0.0305957360975	-0.150444675212	-0.15991444451	-0.0940221088976	0.123687657123	-0.036644146136	-0.0545573310511	0.0777986684271	0.0151933530345	-0.0308774328612	0.580882434288	0.178237674972	0.0658810986205	0.412915536113	0.0344801788509	0.189649277776	-18.811	32.369	-81.594
80	0.0371639184063	-0.00492659690852	3.3258319442E-6	0.0358890009748	0.00679603035226	0.0340314355189	-0.125754125719	-0.0701868559542	-0.112933273145	0.226095415896	0.0619178500229	0.0985148802482	0.0988166963758	-0.0232872408717	-0.0690925473607	0.419191353424	0.0449871079803	0.136069147113	0.334757392298	0.00390155222814	0.277879946852	-29.882	35.069	-88.919
81	0.0122038485212	0.0135189698587	0.016768718633	0.040359089523	-0.00288492182754	0.0309127299353	-0.106542392355	0.0434499932922	-0.0233353256877	0.106005981148	0.081397430191	0.125651078655	-0.0124479751393	0.0197518036991	0.0115406661028	0.51172424967	0.0962078059567	0.114086325584	0.254483091392	0.00616199057998	0.186083400421	-20.965	32.661	-89.715
82	0.00721596331855	0.00251401322764	-0.00178098217146	0.0107132496649	-0.00307240154561	0.00209631505427	0.00686877218347	-0.0262417687488	0.0100410028437	0.0346594980729	0.0287491002751	-0.0115836879196	0.0122223521982	0.0572109293299	0.00859969669891	0.406949458685	0.136284659062	0.0137312156422	0.513391019584	-0.180508139327	0.266215916952	-4.147	32.566	-89.644

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 2:32 )	A	2 - 32
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 33:63 )	A	33 - 63
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 64:86 )	A	64 - 86
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 87:96 )	A	87 - 96
5	X-RAY DIFFRACTION	5	( CHAIN B AND RESID 3:8 )	B	3 - 8
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 9:14 )	B	9 - 14
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 15:23 )	B	15 - 23
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 24:55 )	B	24 - 55
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 56:63 )	B	56 - 63
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 64:85 )	B	64 - 85
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 86:96 )	B	86 - 96
12	X-RAY DIFFRACTION	12	( CHAIN C AND RESID 3:14 )	C	3 - 14
13	X-RAY DIFFRACTION	13	( CHAIN C AND RESID 15:44 )	C	15 - 44
14	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 45:55 )	C	45 - 55
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 56:63 )	C	56 - 63
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 64:86 )	C	64 - 86
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 87:95 )	C	87 - 95
18	X-RAY DIFFRACTION	18	( CHAIN D AND RESID 4:14 )	D	4 - 14
19	X-RAY DIFFRACTION	19	( CHAIN D AND RESID 15:55 )	D	15 - 55
20	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 56:63 )	D	56 - 63
21	X-RAY DIFFRACTION	21	( CHAIN D AND RESID 64:86 )	D	64 - 86
22	X-RAY DIFFRACTION	22	( CHAIN D AND RESID 87:96 )	D	87 - 96
23	X-RAY DIFFRACTION	23	( CHAIN E AND RESID 3:24 )	E	3 - 24
24	X-RAY DIFFRACTION	24	( CHAIN E AND RESID 25:32 )	E	25 - 32
25	X-RAY DIFFRACTION	25	( CHAIN E AND RESID 33:63 )	E	33 - 63
26	X-RAY DIFFRACTION	26	( CHAIN E AND RESID 64:86 )	E	64 - 86
27	X-RAY DIFFRACTION	27	( CHAIN E AND RESID 87:95 )	E	87 - 95
28	X-RAY DIFFRACTION	28	( CHAIN F AND RESID 3:14 )	F	3 - 14
29	X-RAY DIFFRACTION	29	( CHAIN F AND RESID 15:55 )	F	15 - 55
30	X-RAY DIFFRACTION	30	( CHAIN F AND RESID 56:63 )	F	56 - 63
31	X-RAY DIFFRACTION	31	( CHAIN F AND RESID 64:95 )	F	64 - 95
32	X-RAY DIFFRACTION	32	( CHAIN G AND RESID 1:23 )	G	1 - 23
33	X-RAY DIFFRACTION	33	( CHAIN G AND RESID 24:55 )	G	24 - 55
34	X-RAY DIFFRACTION	34	( CHAIN G AND RESID 56:63 )	G	56 - 63
35	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 64:93 )	G	64 - 93
36	X-RAY DIFFRACTION	36	( CHAIN H AND RESID 4:32 )	H	4 - 32
37	X-RAY DIFFRACTION	37	( CHAIN H AND RESID 33:63 )	H	33 - 63
38	X-RAY DIFFRACTION	38	( CHAIN H AND RESID 64:85 )	H	64 - 85
39	X-RAY DIFFRACTION	39	( CHAIN H AND RESID 86:96 )	H	86 - 96
40	X-RAY DIFFRACTION	40	( CHAIN I AND RESID 2:24 )	I	2 - 24
41	X-RAY DIFFRACTION	41	( CHAIN I AND RESID 25:63 )	I	25 - 63
42	X-RAY DIFFRACTION	42	( CHAIN I AND RESID 64:96 )	I	64 - 96
43	X-RAY DIFFRACTION	43	( CHAIN J AND RESID 4:14 )	J	4 - 14
44	X-RAY DIFFRACTION	44	( CHAIN J AND RESID 15:63 )	J	15 - 63
45	X-RAY DIFFRACTION	45	( CHAIN J AND RESID 64:91 )	J	64 - 91
46	X-RAY DIFFRACTION	46	( CHAIN K AND RESID 2:14 )	K	2 - 14
47	X-RAY DIFFRACTION	47	( CHAIN K AND RESID 15:32 )	K	15 - 32
48	X-RAY DIFFRACTION	48	( CHAIN K AND RESID 33:63 )	K	33 - 63
49	X-RAY DIFFRACTION	49	( CHAIN K AND RESID 64:86 )	K	64 - 86
50	X-RAY DIFFRACTION	50	( CHAIN K AND RESID 87:95 )	K	87 - 95
51	X-RAY DIFFRACTION	51	( CHAIN L AND RESID 2:14 )	L	2 - 14
52	X-RAY DIFFRACTION	52	( CHAIN L AND RESID 15:32 )	L	15 - 32
53	X-RAY DIFFRACTION	53	( CHAIN L AND RESID 33:63 )	L	33 - 63
54	X-RAY DIFFRACTION	54	( CHAIN L AND RESID 64:95 )	L	64 - 95
55	X-RAY DIFFRACTION	55	( CHAIN M AND RESID 5:32 )	M	5 - 32
56	X-RAY DIFFRACTION	56	( CHAIN M AND RESID 33:63 )	M	33 - 63
57	X-RAY DIFFRACTION	57	( CHAIN M AND RESID 64:92 )	M	64 - 92
58	X-RAY DIFFRACTION	58	( CHAIN N AND RESID 5:32 )	N	5 - 32
59	X-RAY DIFFRACTION	59	( CHAIN N AND RESID 33:63 )	N	33 - 63
60	X-RAY DIFFRACTION	60	( CHAIN N AND RESID 64:90 )	N	64 - 90
61	X-RAY DIFFRACTION	61	( CHAIN O AND RESID 5:23 )	O	5 - 23
62	X-RAY DIFFRACTION	62	( CHAIN O AND RESID 24:63 )	O	24 - 63
63	X-RAY DIFFRACTION	63	( CHAIN O AND RESID 64:90 )	O	64 - 90
64	X-RAY DIFFRACTION	64	( CHAIN P AND RESID 3:24 )	P	3 - 24
65	X-RAY DIFFRACTION	65	( CHAIN P AND RESID 25:63 )	P	25 - 63
66	X-RAY DIFFRACTION	66	( CHAIN P AND RESID 64:92 )	P	64 - 92
67	X-RAY DIFFRACTION	67	( CHAIN Q AND RESID 3:44 )	Q	3 - 44
68	X-RAY DIFFRACTION	68	( CHAIN Q AND RESID 45:63 )	Q	45 - 63
69	X-RAY DIFFRACTION	69	( CHAIN Q AND RESID 64:92 )	Q	64 - 92
70	X-RAY DIFFRACTION	70	( CHAIN R AND RESID 2:14 )	R	2 - 14
71	X-RAY DIFFRACTION	71	( CHAIN R AND RESID 15:32 )	R	15 - 32
72	X-RAY DIFFRACTION	72	( CHAIN R AND RESID 33:63 )	R	33 - 63
73	X-RAY DIFFRACTION	73	( CHAIN R AND RESID 64:95 )	R	64 - 95
74	X-RAY DIFFRACTION	74	( CHAIN S AND RESID 2:8 )	S	2 - 8
75	X-RAY DIFFRACTION	75	( CHAIN S AND RESID 9:14 )	S	9 - 14
76	X-RAY DIFFRACTION	76	( CHAIN S AND RESID 15:55 )	S	15 - 55
77	X-RAY DIFFRACTION	77	( CHAIN S AND RESID 56:63 )	S	56 - 63
78	X-RAY DIFFRACTION	78	( CHAIN S AND RESID 64:91 )	S	64 - 91
79	X-RAY DIFFRACTION	79	( CHAIN T AND RESID 4:32 )	T	4 - 32
80	X-RAY DIFFRACTION	80	( CHAIN T AND RESID 33:63 )	T	33 - 63
81	X-RAY DIFFRACTION	81	( CHAIN T AND RESID 64:85 )	T	64 - 85
82	X-RAY DIFFRACTION	82	( CHAIN T AND RESID 86:95 )	T	86 - 95