PDB-6zzg: MB_CRS6-1 bound to CrSAS-6_N

Basic information

• Entry: Database: PDB / ID: 6zzg
• Title: MB_CRS6-1 bound to CrSAS-6_N

Components

• Centriole protein
• MB_CRS6-15

• Keywords: PROTEIN BINDING / Centriole / Cartwheel / Ring-polymer / Monobody
• Function / homology: Spindle assembly abnormal protein 6, N-terminal / SAS-6, N-terminal domain superfamily / Centriolar protein SAS N-terminal domain / centriole / cell cycle / identical protein binding / cytoplasm / ACETATE ION / Centriole protein
• Biological species: Chlamydomonas reinhardtii (plant); Mus musculus (house mouse)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.93 Å
• Authors: Hatzopoulos, G.N. / Kukenshoner, T. / Banterle, N. / Favez, T. / Fluckiger, I. / Hantschel, O. / Gonczy, P.

Funding support

Switzerland, 2items

Organization	Grant number	Country
European Research Council (ERC)	835322	Switzerland
European Research Council (ERC)	682311	Switzerland

• Citation: Journal: Nat Commun / Year: 2021; Title: Tuning SAS-6 architecture with monobodies impairs distinct steps of centriole assembly.; Authors: Hatzopoulos, G.N. / Kukenshoner, T. / Banterle, N. / Favez, T. / Fluckiger, I. / Hamel, V. / Andany, S. / Fantner, G.E. / Hantschel, O. / Gonczy, P.

History

Deposition	Aug 4, 2020	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 7, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jan 31, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Centriole protein

B: Centriole protein

C: Centriole protein

D: Centriole protein

E: Centriole protein

F: Centriole protein

G: MB_CRS6-15

H: MB_CRS6-15

I: MB_CRS6-15

J: MB_CRS6-15

K: MB_CRS6-15

L: MB_CRS6-15

hetero molecules

Summary:

• 168 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	167,771	17
Polymers	167,475	12
Non-polymers	295	5
Water	432	24

1

A: Centriole protein

K: MB_CRS6-15

hetero molecules

Summary:

• defined by author
• Evidence: isothermal titration calorimetry
• 28 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	28,031	4
Polymers	27,913	2
Non-polymers	118	2
Water	18	1

Symmetry operations:

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

2

B: Centriole protein

J: MB_CRS6-15

hetero molecules

Summary:

• defined by author
• 28 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	27,972	3
Polymers	27,913	2
Non-polymers	59	1
Water	36	2

Symmetry operations:

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

3

C: Centriole protein

I: MB_CRS6-15

Summary:

• defined by author
• 27.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	27,913	2
Polymers	27,913	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

4

D: Centriole protein

L: MB_CRS6-15

hetero molecules

Summary:

• defined by author
• 28 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	28,031	4
Polymers	27,913	2
Non-polymers	118	2
Water	18	1

Symmetry operations:

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

5

E: Centriole protein

H: MB_CRS6-15

Summary:

• defined by author
• 27.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	27,913	2
Polymers	27,913	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

6

F: Centriole protein

G: MB_CRS6-15

Summary:

• defined by author
• 27.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	27,913	2
Polymers	27,913	2
Non-polymers	0	0
Water	36	2

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	164.451, 347.187, 94.851
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C2221
Space group name Hall	C2c2
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z+1/2 #4: -x,-y,z+1/2 #5: x+1/2,y+1/2,z #6: x+1/2,-y+1/2,-z #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
1	2
2	2
3	2
4	2
5	2
6	2

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	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	GLY	GLY	LYS	LYS	(chain 'A' and (resid 15 through 90 or resid 92 through 159))	A	A	15 - 90	16 - 91
1	2	1	ASP	ASP	ASN	ASN	(chain 'A' and (resid 15 through 90 or resid 92 through 159))	A	A	92 - 159	93 - 160
2	3	1	GLY	GLY	LYS	LYS	(chain 'B' and (resid 15 through 90 or resid 92 through 159))	B	B	15 - 90	16 - 91
2	4	1	ASP	ASP	ASN	ASN	(chain 'B' and (resid 15 through 90 or resid 92 through 159))	B	B	92 - 159	93 - 160
3	5	1	GLY	GLY	LYS	LYS	(chain 'C' and (resid 15 through 90 or resid 92 through 159))	C	C	15 - 90	16 - 91
3	6	1	ASP	ASP	ASN	ASN	(chain 'C' and (resid 15 through 90 or resid 92 through 159))	C	C	92 - 159	93 - 160
4	7	1	GLY	GLY	LYS	LYS	(chain 'D' and (resid 15 through 90 or resid 92 through 159))	D	D	15 - 90	16 - 91
4	8	1	ASP	ASP	ASN	ASN	(chain 'D' and (resid 15 through 90 or resid 92 through 159))	D	D	92 - 159	93 - 160
5	9	1	GLY	GLY	LYS	LYS	(chain 'E' and (resid 15 through 90 or resid 92 through 159))	E	E	15 - 90	16 - 91
5	10	1	ASP	ASP	ASN	ASN	(chain 'E' and (resid 15 through 90 or resid 92 through 159))	E	E	92 - 159	93 - 160
6	11	1	GLY	GLY	LYS	LYS	(chain 'F' and (resid 15 through 90 or resid 92 through 159))	F	F	15 - 90	16 - 91
6	12	1	ASP	ASP	ASN	ASN	(chain 'F' and (resid 15 through 90 or resid 92 through 159))	F	F	92 - 159	93 - 160
1	13	2	VAL	VAL	THR	THR	(chain 'G' and (resid 1 through 91 or (resid 92...	G	G	1 - 92	3 - 94
2	14	2	VAL	VAL	THR	THR	(chain 'H' and resid 1 through 92)	H	H	1 - 92	3 - 94
3	15	2	VAL	VAL	THR	THR	chain 'I'	I	I	1 - 92	3 - 94
4	16	2	VAL	VAL	THR	THR	(chain 'J' and (resid 1 through 91 or (resid 92...	J	J	1 - 92	3 - 94
5	17	2	VAL	VAL	THR	THR	(chain 'K' and resid 1 through 92)	K	K	1 - 92	3 - 94
6	18	2	VAL	VAL	THR	THR	(chain 'L' and (resid 1 through 91 or (resid 92...	L	L	1 - 92	3 - 94

NCS ensembles :

ID
1
2

Components

#1: Protein

A B C D E F
Centriole protein

Details:

Mass: 18016.543 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Chlamydomonas reinhardtii (plant) / Gene: CrSAS-6, CHLRE_12g516950v5
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: A9CQL4

#2: Protein

G H I J K L
MB_CRS6-15

Details:

Mass: 9896.027 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse)
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)

#3: Chemical

A-201 A-202 B-201 D-201 L-101
ChemComp-ACT / ACETATE ION

Details:

Mass: 59.044 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₃O₂

#4: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 24 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 4.04 ų/Da / Density % sol: 69.57 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop; Details: 0.3 M Sodium acetate trihydrate, 10%w/vPEG8000, 10%w/v PEG 1000, 4% v/v 1,1,1,3,3,3-Hexafluoro-2-propanol, 0.1 M Tris pH 8.5

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
• Detector: Type: PSI PILATUS 6M / Detector: PIXEL / Date: Jul 23, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.93→49.4 Å / Num. obs: 273558 / % possible obs: 99.5 % / Redundancy: 4.5 % / B_iso Wilson estimate: 72.12 Ų / CC_1/2: 0.998 / Net I/σ(I): 5.98
• Reflection shell: Resolution: 2.93→3.07 Å / Num. unique obs: 9570 / CC_1/2: 0.517

Processing

Software

Name	Version	Classification
PHENIX	1.15_3459	refinement
XDS		data reduction
XDS		data scaling
MOLREP		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 3q0y

3q0y

Resolution: 2.93→49.4 Å / SU ML: 0.4534 / Cross valid method: FREE R-VALUE / σ(F): 1.28 / Phase error: 29.963
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2538	5664	5.02 %
Rwork	0.2212	107138	-
obs	0.2228	112802	99.63 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 83.39 Ų

Refinement step

Cycle: LAST / Resolution: 2.93→49.4 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11149	0	20	24	11193

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0034	11425
X-RAY DIFFRACTION	f_angle_d	0.7825	15560
X-RAY DIFFRACTION	f_chiral_restr	0.0511	1830
X-RAY DIFFRACTION	f_plane_restr	0.0068	1991
X-RAY DIFFRACTION	f_dihedral_angle_d	12.9184	6822

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.93-2.96	0.389	182	0.391	3404	X-RAY DIFFRACTION	94.15
2.96-2.99	0.4238	188	0.3694	3537	X-RAY DIFFRACTION	99.28
2.99-3.03	0.3682	185	0.3579	3509	X-RAY DIFFRACTION	99.3
3.03-3.07	0.4033	196	0.3596	3645	X-RAY DIFFRACTION	99.59
3.07-3.11	0.3915	187	0.3642	3548	X-RAY DIFFRACTION	99.73
3.11-3.15	0.3754	187	0.3684	3596	X-RAY DIFFRACTION	99.55
3.15-3.2	0.3612	186	0.3647	3549	X-RAY DIFFRACTION	99.52
3.2-3.24	0.3749	186	0.3515	3581	X-RAY DIFFRACTION	99.89
3.24-3.3	0.3503	190	0.3092	3594	X-RAY DIFFRACTION	99.84
3.3-3.35	0.3326	187	0.3032	3568	X-RAY DIFFRACTION	99.84
3.35-3.41	0.3715	187	0.2875	3556	X-RAY DIFFRACTION	99.95
3.41-3.47	0.3274	186	0.2784	3570	X-RAY DIFFRACTION	99.89
3.47-3.54	0.335	186	0.2682	3591	X-RAY DIFFRACTION	99.95
3.54-3.61	0.3048	191	0.2687	3540	X-RAY DIFFRACTION	99.76
3.61-3.69	0.3179	195	0.2623	3605	X-RAY DIFFRACTION	99.69
3.69-3.77	0.3031	193	0.259	3596	X-RAY DIFFRACTION	99.76
3.77-3.87	0.2649	190	0.2417	3577	X-RAY DIFFRACTION	100
3.87-3.97	0.2435	186	0.2217	3601	X-RAY DIFFRACTION	100
3.97-4.09	0.2542	188	0.2095	3564	X-RAY DIFFRACTION	100
4.09-4.22	0.209	185	0.1978	3595	X-RAY DIFFRACTION	99.97
4.22-4.37	0.1957	190	0.1744	3567	X-RAY DIFFRACTION	100
4.37-4.55	0.1987	191	0.1635	3578	X-RAY DIFFRACTION	100
4.55-4.75	0.2035	187	0.1555	3631	X-RAY DIFFRACTION	100
4.75-5	0.1826	188	0.1558	3585	X-RAY DIFFRACTION	100
5-5.32	0.1928	190	0.1579	3553	X-RAY DIFFRACTION	100
5.32-5.72	0.2025	195	0.1726	3563	X-RAY DIFFRACTION	99.95
5.72-6.3	0.2269	193	0.1868	3613	X-RAY DIFFRACTION	99.95
6.3-7.21	0.2384	189	0.2048	3547	X-RAY DIFFRACTION	99.97
7.21-9.07	0.2076	193	0.1709	3582	X-RAY DIFFRACTION	100
9.07-49.4	0.1923	187	0.1812	3593	X-RAY DIFFRACTION	99.47

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	4.99481802539	0.970797630216	3.52807936899	5.86680138367	2.00826131888	3.06858860799	-1.8000217481	-1.75240809492	-1.97620834589	-1.50480701088	-0.0225644660619	-1.53195850111	-1.34477734715	0.446570010445	1.73143950613	1.11154019649	-0.0110818367967	0.279684063218	0.723857093439	0.0319122029315	1.3378227381	24.3340720399	81.8550537103	-0.348150337639
2	8.14690264904	1.934198971	1.33616730384	5.37020964816	-2.05142664637	4.25233600771	-0.0236114508379	0.0354276819358	-0.0899821627166	-0.183653781575	-0.0383279077598	0.438638029956	-0.550730471311	-0.351597524714	-0.012020240972	0.549723921136	0.150301781013	0.0360444433337	0.367542482536	0.0497656834668	0.480934069978	16.9691113208	69.4802180252	-14.6175649233
3	8.08726722342	1.75436233524	2.66845396324	6.92365215729	0.298670739228	5.11195803698	0.277290221067	-0.939755548537	-0.513308842921	0.551169550205	-0.252524197429	0.56804187984	-0.170150125043	-0.945045669022	-0.275482658949	0.756208026908	-0.00255449861138	0.0831509928747	0.544079958222	0.0047662183207	0.432732322037	13.2382877685	67.3116106733	-11.0370328615
4	6.60445736942	1.81571787833	0.124842691261	3.2414624129	-1.67998067728	3.21581564526	0.593960070097	-1.38576521544	-0.919394997778	1.51924939348	0.0219828284178	-0.63325746366	-0.65490482696	0.0639160486124	0.21782040352	1.22011816617	0.0489866212384	0.0508028644393	0.641351146166	-0.040219099392	0.705209013735	25.6985266161	75.5629249797	-0.015453506176
5	7.43714168956	-1.16579982221	0.698735710879	2.40831105949	-0.396473458026	3.63252384119	-0.0407728417331	-0.00442687640809	-0.234190479199	0.136420981699	0.092013704965	-0.102011323673	0.215608457639	0.123826848401	0.044316163483	0.478182427266	-0.0274141667486	0.119056997849	0.243917236392	0.00331636551622	0.447530915108	24.4739662641	65.4690569283	-10.4204968069
6	9.15944493819	-4.53484327981	-6.01602870228	2.4193510109	2.27126039073	2.74831409653	0.348020973241	0.107403372774	-0.233150016375	0.0106657655146	-0.286525830989	0.344701341752	0.285973316758	-0.248942147173	-0.272887919061	0.674965357408	0.0368018980259	0.114947850328	0.508748119697	0.0370146540807	0.52869420612	18.2740900086	55.9813701848	-13.2634808101
7	7.07514987945	-0.621334761277	-0.52378437274	7.58050833919	-3.53523453825	3.60496362098	-0.505105087293	-1.02236672777	-0.12178329572	1.52868456746	0.451167860625	0.638744141482	0.203148051307	0.117016526138	-0.102777165551	0.664181009339	-0.012460514525	0.00627242561667	0.470719482092	0.0958319007936	0.426892760439	20.0962890334	61.8181319712	-7.25861668688
8	2.90134331387	-0.861321639462	1.8167456612	3.61518964457	0.228619783034	4.81551150562	0.216784992283	0.173912832942	-0.152935353646	0.0214384781912	-0.461711684683	-0.417128374091	0.712663460077	0.373352333608	0.137975216918	0.755832608463	-0.094395276695	-0.0211635613739	0.442168223592	0.0533898358838	0.721911645869	60.0824941273	9.72950875477	7.50508704013
9	5.06864981554	-1.48528123943	2.34875151933	5.23099647474	-0.964815201221	7.69942095354	0.324533805846	0.233343390924	0.199449458101	-0.834589469033	-0.142332118594	-0.516459650329	0.444418824605	0.194409612447	0.298683892705	0.801506739188	0.0299382790202	-0.0130163996119	0.494212660054	-0.0497171530737	0.646995748289	59.3672705683	15.0321180771	0.507505854545
10	3.57063970284	-0.0212892863615	0.325460174013	0.16253651728	0.408164178526	2.91105476457	-1.64569063695	-0.745403038916	0.587516748778	0.975605340313	-1.03243215646	-1.14539556807	0.0473468467288	2.10876120236	0.719156483237	1.13911554452	0.035682821984	-0.619147800307	1.36201384464	0.143191968466	1.46226141599	76.5625562527	2.20611499533	18.2701746657
11	6.16110214897	-5.27395611889	5.97497144751	6.18893255848	-4.84976998482	5.7258591916	0.400705178001	0.761248313527	-0.218519554617	-0.514653962009	-0.333591017282	-1.34899887041	0.606614082409	1.01153963376	-0.111840885549	0.791917115993	-0.00737782725281	-0.11135508636	0.646817055312	0.0296819169487	0.909507233159	66.1501867988	9.62773885878	10.3787608515
12	5.6255362634	-1.3408719059	-1.86290137797	5.0597453439	-0.27144920994	6.96842707044	0.29562570735	0.0495701962617	-0.0753900833572	0.190932327379	-0.270315529765	-0.471688326016	0.0184528860855	0.184645505599	-0.0109583071836	0.77979735681	-0.0620685793151	-0.0168714770076	0.330319188386	-0.00397313293407	0.50644119588	61.602962968	17.7431014259	11.79456856
13	3.11062217997	-3.43312449206	-3.19768895867	7.91356290242	2.0731909187	3.36360939965	0.0724569009819	-0.131332616541	1.143657068	0.169159405778	0.0395481080592	-0.804106711193	-0.180216466738	0.137863312735	0.0524389000946	0.859213054475	-0.0673763730431	-0.0565768655798	0.600817196073	-0.0806762575638	0.652108171952	58.3849995955	24.1791544641	2.18364807887
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88	2.42893196	-1.84951169091	2.77847686361	4.72600380335	-5.0782870902	5.47868755976	-1.42431410479	-0.800981386418	-0.235628107703	0.538404984232	0.868256770474	-0.498492023495	0.147537460344	-1.30487484274	0.125934764985	1.00563798027	0.148039165889	-0.0341894328153	0.515796659566	-0.120883980042	0.515001150825	42.2462158359	30.1914940647	-38.2260041086
89	1.84613984838	-2.60298802286	0.411710693163	6.76079483308	1.19263672873	1.20491145403	0.350610817669	0.860533031578	-0.0967910345152	-2.38346060553	-0.949034191041	-0.458780950223	1.40800605571	-0.468846148188	0.119605174943	0.721613160142	0.0274692010388	0.0937575248369	0.613048643579	0.0772300438587	0.523927880276	53.2250558669	14.4498208859	-29.9128124743
90	6.66128326549	-1.93164566682	-0.56635990576	4.36461757232	2.79449448542	4.37479396844	0.178512479773	0.180781373256	-0.262940749813	-0.771261573925	-0.430427751551	-0.510433608278	0.406046205918	-0.285092854211	0.293789087015	0.571053078659	0.114815578258	0.0192529230228	0.48211724608	-0.0395030546067	0.355105007148	40.3791194872	19.9401534076	-29.8789195108
91	1.92332193925	-3.13523727266	-0.255702282025	5.785221204	-0.271561663325	1.17804856368	0.349008507417	0.158273462977	0.097785183985	-0.818302680416	0.109741064576	0.91506974186	0.245462241103	-0.101246264627	-0.0566125038547	0.736456652381	-0.0853724314695	-0.036770175551	0.426621059065	-0.0532495291067	0.524052923453	44.3180754094	21.047117013	-24.2426640071
92	6.23907587039	-3.94329754862	-1.54976247226	3.33750889085	0.445540186115	2.35708693852	-0.897598896617	1.80535862604	-2.10991927313	0.784536013217	-0.073194348945	0.125598471584	0.900833584068	-0.28884207667	-0.0526902731874	1.0219409637	-0.0188405817229	-0.195078022832	0.47645756226	0.0617093107213	0.151727889528	43.882098318	11.8144377142	-30.6707316081
93	5.47166074771	1.50909604568	-0.300470198802	3.29685633443	-3.97260218167	5.63311584403	0.752924246721	0.981534285108	-0.280774557802	-0.843980747056	-1.56931378363	1.21437827169	1.62758700852	1.00592660869	-0.39895148325	0.714376621562	-0.0414381537663	-0.200450557135	0.603350083339	0.0773530017604	0.471583294662	33.2565042709	28.0036316674	-31.4652555264
94	1.65349967279	0.935197921901	0.311458826545	1.47847464605	-0.657992701585	0.729026196879	-0.599578450836	0.574797211141	-1.47429211729	-2.78740387902	-2.01283467162	-1.14962202861	0.47954034974	1.16735211563	-0.473304261633	1.30527610275	0.13847238709	-0.232267077599	0.513991276448	-0.419258946949	0.111373373464	47.6046115963	11.921953722	-36.1803049608

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 15 through 21 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 22 through 35 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 36 through 54 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 55 through 68 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 69 through 122 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 123 through 146 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 147 through 159 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 15 through 35 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 36 through 53 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 54 through 60 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 61 through 68 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 69 through 122 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 123 through 131 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 132 through 142 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 143 through 159 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 15 through 20 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 21 through 35 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 36 through 53 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 54 through 60 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 61 through 68 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 69 through 75 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 76 through 114 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 115 through 122 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 123 through 146 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 147 through 159 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 15 through 21 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 22 through 35 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 36 through 53 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 54 through 68 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 69 through 122 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 123 through 131 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 132 through 146 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 147 through 159 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 15 through 21 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 22 through 53 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 54 through 60 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 61 through 68 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 69 through 131 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 132 through 159 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 15 through 21 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 22 through 35 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 36 through 53 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 54 through 60 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 61 through 68 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 69 through 98 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 99 through 122 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 123 through 131 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 132 through 146 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 147 through 159 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 0 through 7 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 8 through 13 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 14 through 22 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 23 through 38 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 39 through 45 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 46 through 59 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 60 through 76 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 77 through 84 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 85 through 92 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 0 through 7 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 8 through 22 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 23 through 30 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 31 through 38 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 39 through 45 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 46 through 51 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 52 through 66 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 67 through 84 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 85 through 92 )
68	X-RAY DIFFRACTION	68	chain 'I' and (resid 1 through 8 )
69	X-RAY DIFFRACTION	69	chain 'I' and (resid 9 through 13 )
70	X-RAY DIFFRACTION	70	chain 'I' and (resid 14 through 21 )
71	X-RAY DIFFRACTION	71	chain 'I' and (resid 22 through 38 )
72	X-RAY DIFFRACTION	72	chain 'I' and (resid 39 through 45 )
73	X-RAY DIFFRACTION	73	chain 'I' and (resid 46 through 51 )
74	X-RAY DIFFRACTION	74	chain 'I' and (resid 52 through 59 )
75	X-RAY DIFFRACTION	75	chain 'I' and (resid 60 through 66 )
76	X-RAY DIFFRACTION	76	chain 'I' and (resid 67 through 75 )
77	X-RAY DIFFRACTION	77	chain 'I' and (resid 76 through 84 )
78	X-RAY DIFFRACTION	78	chain 'I' and (resid 85 through 92 )
79	X-RAY DIFFRACTION	79	chain 'J' and (resid 0 through 45 )
80	X-RAY DIFFRACTION	80	chain 'J' and (resid 46 through 92 )
81	X-RAY DIFFRACTION	81	chain 'K' and (resid 0 through 8 )
82	X-RAY DIFFRACTION	82	chain 'K' and (resid 9 through 21 )
83	X-RAY DIFFRACTION	83	chain 'K' and (resid 22 through 30 )
84	X-RAY DIFFRACTION	84	chain 'K' and (resid 31 through 45 )
85	X-RAY DIFFRACTION	85	chain 'K' and (resid 46 through 66 )
86	X-RAY DIFFRACTION	86	chain 'K' and (resid 67 through 75 )
87	X-RAY DIFFRACTION	87	chain 'K' and (resid 76 through 92 )
88	X-RAY DIFFRACTION	88	chain 'L' and (resid -1 through 8 )
89	X-RAY DIFFRACTION	89	chain 'L' and (resid 9 through 21 )
90	X-RAY DIFFRACTION	90	chain 'L' and (resid 22 through 45 )
91	X-RAY DIFFRACTION	91	chain 'L' and (resid 46 through 59 )
92	X-RAY DIFFRACTION	92	chain 'L' and (resid 60 through 75 )
93	X-RAY DIFFRACTION	93	chain 'L' and (resid 76 through 85 )
94	X-RAY DIFFRACTION	94	chain 'L' and (resid 86 through 92 )