PDB-8qtt: Crystal structure of a C-terminally truncated version of Arabidop...

Basic information

• Entry: Database: PDB / ID: 8qtt
• Title: Crystal structure of a C-terminally truncated version of Arabidopsis thaliana 14-3-3 omega in complex with a phosphopeptide from the inhibitor protein BKI1.

Components

• 14-3-3-like protein GF14 omega
• BRI1 kinase inhibitor 1

• Keywords: PROTEIN BINDING / 14-3-3 / brassinosteroid signaling / phosphopeptide / transcription factor / signal transduction / kinase inhibitor

Function / homology

Function:

brassinosteroid mediated signaling pathway / plant-type vacuole / Golgi apparatus / mitochondrion / nucleus / cytosol

Domain/homology:

14-3-3 proteins signature 2. / 14-3-3 protein, conserved site / 14-3-3 proteins signature 1. / 14-3-3 protein / 14-3-3 homologues / 14-3-3 domain / 14-3-3 domain superfamily / 14-3-3 protein

Component:

FORMIC ACID / 14-3-3-like protein GF14 omega

• Biological species: Arabidopsis thaliana (thale cress)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.35 Å
• Authors: Hothorn, M. / Obergfell, E.

Funding support

Switzerland, 1items

Organization	Grant number	Country
Swiss National Science Foundation	310030_205201	Switzerland

• Citation: Journal: Plant Cell.Physiol. / Year: 2024; Title: Mechanistic insights into the function of 14-3-3 proteins as negative regulators of brassinosteroid signaling in Arabidopsis.; Authors: Obergfell, E. / Hohmann, U. / Moretti, A. / Chen, H. / Hothorn, M.

History

Deposition	Oct 13, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 15, 2023	Provider: repository / Type: Initial release
Revision 1.1	Jun 5, 2024	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Assembly

Deposited unit

A: 14-3-3-like protein GF14 omega

K: BRI1 kinase inhibitor 1

B: 14-3-3-like protein GF14 omega

L: BRI1 kinase inhibitor 1

C: 14-3-3-like protein GF14 omega

M: BRI1 kinase inhibitor 1

D: 14-3-3-like protein GF14 omega

N: BRI1 kinase inhibitor 1

E: 14-3-3-like protein GF14 omega

O: BRI1 kinase inhibitor 1

F: 14-3-3-like protein GF14 omega

P: BRI1 kinase inhibitor 1

G: 14-3-3-like protein GF14 omega

Q: BRI1 kinase inhibitor 1

H: 14-3-3-like protein GF14 omega

R: BRI1 kinase inhibitor 1

I: 14-3-3-like protein GF14 omega

S: BRI1 kinase inhibitor 1

J: 14-3-3-like protein GF14 omega

T: BRI1 kinase inhibitor 1

hetero molecules

Summary:

• 279 kDa, 20 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	279,345	31
Polymers	278,822	20
Non-polymers	522	11
Water	6,648	369

1

A: 14-3-3-like protein GF14 omega

K: BRI1 kinase inhibitor 1

B: 14-3-3-like protein GF14 omega

L: BRI1 kinase inhibitor 1

hetero molecules

Summary:

• defined by author&software
• Evidence: light scattering
• 55.9 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,856	6
Polymers	55,764	4
Non-polymers	92	2
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	4290 Å2
ΔGint	-29 kcal/mol
Surface area	23440 Å2
Method	PISA

2

C: 14-3-3-like protein GF14 omega

M: BRI1 kinase inhibitor 1

D: 14-3-3-like protein GF14 omega

N: BRI1 kinase inhibitor 1

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,856	6
Polymers	55,764	4
Non-polymers	92	2
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	4300 Å2
ΔGint	-28 kcal/mol
Surface area	23110 Å2
Method	PISA

3

E: 14-3-3-like protein GF14 omega

O: BRI1 kinase inhibitor 1

F: 14-3-3-like protein GF14 omega

P: BRI1 kinase inhibitor 1

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,873	6
Polymers	55,764	4
Non-polymers	108	2
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	4020 Å2
ΔGint	-31 kcal/mol
Surface area	23450 Å2
Method	PISA

4

G: 14-3-3-like protein GF14 omega

Q: BRI1 kinase inhibitor 1

H: 14-3-3-like protein GF14 omega

R: BRI1 kinase inhibitor 1

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,856	6
Polymers	55,764	4
Non-polymers	92	2
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	4430 Å2
ΔGint	-28 kcal/mol
Surface area	23010 Å2
Method	PISA

5

I: 14-3-3-like protein GF14 omega

S: BRI1 kinase inhibitor 1

J: 14-3-3-like protein GF14 omega

T: BRI1 kinase inhibitor 1

hetero molecules

Summary:

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

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	55,903	7
Polymers	55,764	4
Non-polymers	138	3
Water	72	4

Symmetry operations:

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

Calculated values:

Buried area	4650 Å2
ΔGint	-32 kcal/mol
Surface area	22910 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	71.216, 71.082, 150.986
Angle α, β, γ (deg.)	100.470, 95.530, 88.740
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
14-3-3-like protein GF14 omega

Details:

Mass: 27139.514 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Strain: Col0 / Gene: GRF2 / Plasmid: pMH-HStrxT / Production host: Escherichia coli BL21 (bacteria) / Variant (production host): DE3 RIL / References: UniProt: Q01525

#2: Protein/peptide

K L M N O P Q R S T
BRI1 kinase inhibitor 1

Details:

Mass: 742.710 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Arabidopsis thaliana (thale cress) / Strain: Col0 / Gene: BKI1 / Plasmid: pMH-HStrxT / Production host: Escherichia coli BL21 (bacteria) / Variant (production host): DE3 RIL

#3: Chemical

K-1301 B-1301 C-1301 D-1301 E-1302 Q-1301 H-1301 S-1301 J-1301 J-1302
ChemComp-FMT / FORMIC ACID / Formic acid

Details:

Mass: 46.025 Da / Num. of mol.: 10 / Source method: isolated from a natural source / Formula: CH₂O₂

#4: Chemical

E-1301 ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol

Details:

Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂

#5: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 369 / 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: 2.72 ų/Da / Density % sol: 54.82 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 ; Details: 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 12.5% v/v MPD, 0.02M of carboxylic acid, 0.1M MOPS/HEPES-Na pH7.5

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1.00003353518 Å
• Detector: Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jun 29, 2018
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.00003353518 Å / Relative weight: 1
• Reflection: Resolution: 2.35→50.33 Å / Num. obs: 118395 / % possible obs: 98.1 % / Observed criterion σ(I): -3 / Redundancy: 3.7 % / B_iso Wilson estimate: 39.59 Ų / CC_1/2: 1 / R_rim(I) all: 0.217 / Net I/σ(I): 5.5
• Reflection shell: Resolution: 2.35→2.49 Å / Redundancy: 3.7 % / Mean I/σ(I) obs: 0.95 / Num. unique obs: 18838 / CC_1/2: 0.51 / R_rim(I) all: 1.856 / % possible all: 96.5

Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
XSCALE		data scaling
PHENIX		phasing

Refinement

Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.35→50.33 Å / SU ML: 0.3991 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 34.3187
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2755	5905	5 %
Rwork	0.2345	112213	-
obs	0.2365	118118	97.86 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 63.72 Ų

Refinement step

Cycle: LAST / Resolution: 2.35→50.33 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19077	0	34	369	19480

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0018	19503
X-RAY DIFFRACTION	f_angle_d	0.4062	26299
X-RAY DIFFRACTION	f_chiral_restr	0.0356	2898
X-RAY DIFFRACTION	f_plane_restr	0.0034	3418
X-RAY DIFFRACTION	f_dihedral_angle_d	11.1078	7342

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.35-2.38	0.415	188	0.3753	3603	X-RAY DIFFRACTION	91.93
2.38-2.4	0.3861	190	0.3714	3618	X-RAY DIFFRACTION	97.17
2.4-2.43	0.3853	199	0.3698	3763	X-RAY DIFFRACTION	97.51
2.43-2.47	0.3814	196	0.3493	3718	X-RAY DIFFRACTION	97.44
2.47-2.5	0.4021	195	0.3514	3703	X-RAY DIFFRACTION	97.52
2.5-2.53	0.3709	198	0.3355	3750	X-RAY DIFFRACTION	97.41
2.53-2.57	0.3957	195	0.3368	3686	X-RAY DIFFRACTION	97.27
2.57-2.61	0.3888	196	0.3179	3720	X-RAY DIFFRACTION	97.75
2.61-2.65	0.3504	198	0.3168	3749	X-RAY DIFFRACTION	97.75
2.65-2.69	0.3547	196	0.315	3712	X-RAY DIFFRACTION	97.26
2.69-2.74	0.3391	198	0.3056	3764	X-RAY DIFFRACTION	97.73
2.74-2.79	0.363	195	0.3031	3706	X-RAY DIFFRACTION	97.79
2.79-2.84	0.3262	198	0.2979	3786	X-RAY DIFFRACTION	97.81
2.84-2.9	0.3664	190	0.2957	3661	X-RAY DIFFRACTION	97.42
2.9-2.96	0.3458	201	0.3022	3807	X-RAY DIFFRACTION	97.9
2.96-3.03	0.3157	196	0.289	3721	X-RAY DIFFRACTION	98.29
3.03-3.11	0.3054	200	0.2744	3794	X-RAY DIFFRACTION	98.16
3.11-3.19	0.3229	194	0.2687	3691	X-RAY DIFFRACTION	98.21
3.19-3.28	0.3393	200	0.2656	3802	X-RAY DIFFRACTION	98.6
3.28-3.39	0.3061	199	0.2489	3779	X-RAY DIFFRACTION	98.42
3.39-3.51	0.283	195	0.2331	3724	X-RAY DIFFRACTION	97.9
3.51-3.65	0.2875	197	0.2268	3738	X-RAY DIFFRACTION	98.55
3.65-3.82	0.2486	199	0.2063	3763	X-RAY DIFFRACTION	98.61
3.82-4.02	0.211	198	0.1943	3783	X-RAY DIFFRACTION	98.64
4.02-4.27	0.2257	198	0.1724	3761	X-RAY DIFFRACTION	98.75
4.27-4.6	0.2047	199	0.1669	3793	X-RAY DIFFRACTION	98.84
4.6-5.06	0.2274	201	0.1699	3817	X-RAY DIFFRACTION	98.92
5.06-5.79	0.2297	197	0.1957	3739	X-RAY DIFFRACTION	98.92
5.79-7.3	0.2353	200	0.1937	3792	X-RAY DIFFRACTION	98.98
7.3-50.33	0.1754	199	0.1591	3770	X-RAY DIFFRACTION	98.66

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	0.393420026732	0.824355705167	0.360010746163	2.4649823042	-0.000303304144254	1.22007291756	0.0657280493467	-0.170189859547	0.067455870668	0.443884607722	-0.080433300994	0.267996566187	0.248307363039	-0.28675317839	0.140772344995	0.196948612558	0.247604062543	-0.0436116979037	0.300574263225	-0.0403661768773	0.500027730879	37.9267447046	57.5357757395	21.2513549875
2	1.02149864581	0.173597539724	0.539883362068	1.83609327841	-1.04423614314	1.53431001265	-0.0453821980525	0.00407093624597	-0.0222489078782	0.0862007119379	0.00721684334185	-0.121273180136	0.145194279401	0.232120764616	-0.0300819700771	0.450029813902	-0.071079970773	0.00783092356682	0.400857109179	-0.0168566818772	0.278171939319	50.6248018739	38.7262777663	19.4338243896
3	1.44610695991	-0.568332717965	0.166446931552	1.77753926416	-0.27777442139	1.22875291092	0.251530658835	0.135250450108	-0.181956637398	-0.0614980035636	-0.215832141717	0.599542058585	0.324674489556	-0.387179050675	0.189543346998	0.403374862578	-0.0702979838773	0.0272670111014	0.446679795827	-0.0401088250155	0.358805245382	30.6864596317	33.391131873	19.536979591
4	3.76007422154	-2.21504722655	-0.221037928551	3.64084423109	-0.361033252484	0.736235467357	0.374859646186	0.49494686983	0.321528393813	-0.641521210783	-0.459138437246	0.564079023796	-0.233864032927	-0.466648102694	0.141039574178	0.614376145887	-0.0247564657361	-0.128025058935	0.628858926137	0.0430653062908	0.455161654898	30.5232125124	34.9722003399	4.67717945347
5	2.11595067892	2.11807265593	0.348653080003	2.3770049046	0.534855246309	0.228493982672	-0.0892478417105	0.0835971140001	-0.515951886524	0.00289999533123	-0.132209618582	-0.760129585087	0.239622333918	0.563822232915	0.0548362433846	0.47317216047	-0.0975520925127	0.0301247142548	0.70021347669	0.163007885739	0.524391323475	69.4149186056	45.1172113176	13.1988526154
6	1.58478359932	0.58270864182	-0.41298462381	1.52397905419	-0.0906802741346	2.28755509423	-0.0329458909047	-0.107111548461	-0.0520463386658	-0.0960474138899	-0.0762975571253	-0.023783697473	-0.196552284982	0.379403210161	-0.317522836013	0.38402039071	-0.116996070461	-0.0430440321158	0.465694358813	0.0533876365901	0.332922033702	60.0993148256	62.193811376	8.5830301408
7	2.17825304302	0.412548366102	0.411108512732	1.33989808849	-0.742733358355	1.59720495127	0.171226552559	0.185980976153	-0.0947178138188	-0.394258964424	-0.147327446422	-0.108131595179	-0.0898814638277	0.111661019277	-0.0369095857122	0.605614712835	-0.214941499498	0.019759962133	0.637268351025	0.0232331422978	0.353490588068	69.0035505919	63.3583083738	-8.79624268818
8	3.28120694607	-2.58417618619	-0.570918018693	4.19954973657	0.139247110439	1.85939029716	0.023098492901	0.685623416765	-0.747009782348	-0.776124432849	-0.143433983809	0.639897054219	0.204989272745	0.032825036856	-0.151765021724	0.636880553033	-0.327790869977	-0.0791144863616	0.760822945214	-0.0641426800694	0.4712536407	59.0218110285	58.4241082645	-11.9835403547
9	0.424685542967	0.223778786973	0.159922170224	0.203996836114	0.334771236598	0.879735819222	0.180729285556	-0.366725916509	-0.398489433788	0.259811966617	-0.204077466686	0.0317708166327	0.634248952348	-0.319010263561	-0.0761478588111	0.319978607807	0.000878164970939	-0.0515630678039	0.328897486565	0.0257218679647	0.37670122294	30.8803974288	10.7682688638	-4.64597564217
10	1.71429717989	0.984378904144	0.259635961689	1.40079038525	0.421115062798	0.777942952537	-0.131565629748	0.281766103591	0.140746785184	-0.179207119559	0.11496340363	0.287650523206	0.0972198414903	-0.211130594196	-0.163092775937	0.320052343048	-0.112380808557	-0.0571365645818	0.480458436147	0.0150149661834	0.341204102529	12.6561526758	16.2997942105	-13.5386919595
11	1.15879493205	0.546682254008	0.140200912551	1.45849750324	-0.672944280044	1.83677932638	0.28523078696	-0.712420784244	0.388156204843	0.466181411252	-0.346684828199	0.472215226177	-0.132204262111	-0.622647849119	-0.120355080293	0.482311504276	-0.18729577355	0.0107625135039	0.681338049335	-0.0438199623542	0.361169772762	5.51154617316	10.4337344245	2.3984764395
12	0.612713747038	0.515457754996	-1.24915208864	2.11750792913	0.0926132185242	3.33113383515	-0.0652326766356	-0.813920862776	0.438869222073	0.762281568346	0.226968831378	-0.41080655932	0.00356665831232	0.299810432535	0.261971565423	0.845433177075	-0.16494690836	0.00789902893691	0.939959173289	-0.326481799986	0.63532330861	11.1978576675	21.549264366	15.1008095252
13	1.59920585689	0.335060282684	-1.88451586957	1.30620760434	-1.23051325813	2.79448416857	0.0412135906008	0.0717601949988	0.305165245922	0.0667761106467	-0.286695760959	0.861390976504	-0.215141018733	-1.14656587133	0.141237992762	0.507730359802	0.0475609596182	0.0845626861093	0.731861881317	-0.232124359393	0.763917675802	5.85769098027	23.2128548694	1.76413349156
14	0.235074401757	-0.248840011025	0.337244904274	0.753530470494	-0.715213391319	1.16728384119	-0.165111221906	0.208061900368	0.278030858208	-0.214494216353	0.22727122988	0.117005583935	-0.0861522310299	-0.181930032228	0.0547157107511	0.600483989921	-0.222548247118	-0.113943348033	0.773396119605	0.105230251096	0.570893608581	16.7642692609	29.536051675	-28.9755074283
15	1.48489889677	-0.0395677930821	-0.22253721234	2.05226275764	0.106916395016	1.65748754431	-0.0371541791977	0.219347985315	0.150883009474	-0.176420838993	-0.0198007830783	-0.323559389064	-0.00851972282099	0.146412242671	0.0626960095897	0.371031431524	-0.144667238123	0.00843333618426	0.456400319283	0.0636804379323	0.378698548474	34.8619658346	28.5135764112	-17.587712025
16	2.24809917653	2.05393924023	0.104523365749	2.0363756692	0.600163153591	1.96257938361	-0.281255254852	0.188086700846	0.123035966375	-0.391918008482	0.258397657146	-0.0896679215492	-0.292636617582	-0.234847175394	0.303130526633	0.634616587705	-0.262217440961	0.00626846726378	0.682306128628	0.0705147805757	0.389498824611	34.2415530919	39.8879758839	-27.9665384859
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52	0.100922374327	-0.010140896413	0.0286745814806	0.239418368635	-0.0795325129181	0.0514703028911	-0.122233106962	0.135276216454	-0.0834451494401	-0.376001237589	-0.049173099825	-0.598480982585	-0.188010063885	0.184111451187	-0.0206221402996	0.809573523693	-0.174265496598	0.138787775467	0.611203234727	-0.0401742856159	0.641665893295	25.3760422746	-0.58030439366	-59.5805091573
53	0.0236606234346	-0.00524082623236	0.0270716796053	-8.51121461616E-5	-0.00696973321551	0.0230484701728	0.0264550250242	-0.00535029848998	-0.302116553284	0.113099476505	-0.272831351927	-0.212521939215	0.227843703087	0.205903246614	-4.50328975748E-6	0.773791263815	-0.181595993963	0.155924740146	0.395782247284	-0.0862168776063	0.735423613265	21.2883079912	-6.47210492096	-54.3164034076
54	0.0514064103571	-0.0430382272583	0.0199998998161	0.0216132349593	-0.00699887578212	0.00605417620696	-0.199886741286	-0.263140460969	-0.199995438707	-0.0794621678277	-0.287256347469	-0.0888256580142	0.0680398535614	0.00827155452156	-0.204717978395	0.5737991426	-0.290999774674	0.0920573464318	0.682458666735	0.191877285268	0.504079790636	13.0568157444	-7.28576597036	-60.5816098458
55	0.113811014434	0.0909699666218	-0.0328173956297	0.0191902614777	-0.0262281533944	0.0309066288544	-0.112192989843	0.0638347148743	-0.0571057706727	-0.133546994197	0.125610820717	-0.0116714932517	-0.129953798135	0.0485463427399	0.0188048156892	0.577845943499	-0.254670616636	-0.0072384106169	0.569366579954	0.0226850271324	0.221910306398	-15.0867950495	-12.0927402635	-48.0566091658
56	0.129661343955	-0.201068270196	0.0252501531416	0.350859391063	-0.144081960647	0.128269552355	-0.00019437697913	0.0391021276641	0.0492563581268	0.105426315788	0.134072361018	0.095231540895	-0.219201191599	-0.0214731564749	0.00103420604838	0.52563202485	-0.184634058499	0.00558274534233	0.595734212536	0.0140548492034	0.287258956688	-17.2962338248	-7.15462955445	-36.2779827206
57	0.059678484444	0.0971722836844	0.0140990399117	0.169039886482	-0.0438589938713	0.140130849018	0.137163379542	-0.132625698786	-0.00997278028203	-0.0334634246914	0.00148699319386	0.0973045392782	-0.0368045317001	-0.133448874911	-0.00554468424296	0.469564856641	-0.232130101945	-0.0108095884682	0.597852536442	0.0714456203073	0.31230859019	-22.5585894186	-21.812637075	-35.0231077507
58	0.667110527329	-0.603172311064	0.0949950526002	0.572575363831	-0.0416653025597	0.0421302761672	0.132207735366	-0.366558893417	-0.380960129667	0.162189386983	-0.15288188582	0.11528134823	-0.0654410540393	0.0921842188142	-0.0342493295977	0.618636268008	-0.279967176341	-0.0147127713146	0.718868377432	0.143541567886	0.475719992849	-14.0684333234	-32.2986475678	-34.5037652349
59	0.00588686753305	0.0040660717822	-0.0104150703639	0.00919719115947	-0.0140803416764	0.0201948591614	0.0749900290528	0.127191710876	0.0359963721934	-0.0268584050087	-0.133124448191	-0.127373162547	-0.0183687931236	-0.0233262610686	-3.00755776125E-5	1.04811221717	0.0558096588591	-0.333667938791	1.08977003994	-0.56436514945	1.36965208478	-11.6400092013	-43.500104597	-50.1619136196
60	0.0538364272114	-0.210939946118	0.0323152441843	0.833438551421	-0.0975694161245	0.0606100075293	0.127178101545	0.020167293138	-0.223120433548	-0.376480852052	-0.195979195521	-0.559572820847	0.0117216321414	0.459054796794	-0.0325448264135	0.421046492473	-0.128156053088	-0.00372408780559	0.677481238672	0.183069120003	0.636531873163	-5.89464945431	-30.9659809391	-40.06246408

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 4 through 41 )	A	A	4 - 41	1 - 38
2	2	chain 'A' and (resid 42 through 109 )	A	A	42 - 109	39 - 106
3	3	chain 'A' and (resid 110 through 211 )	A	A	110 - 211	107 - 208
4	4	chain 'A' and (resid 212 through 237 )	A	A	212 - 237	209 - 240
5	5	chain 'B' and (resid 4 through 41 )	B	C	4 - 41	1 - 38
6	6	chain 'B' and (resid 42 through 140 )	B	C	42 - 140	39 - 137
7	7	chain 'B' and (resid 141 through 217 )	B	C	141 - 217	138 - 214
8	8	chain 'B' and (resid 218 through 237 )	B	C	218 - 237	215 - 240
9	9	chain 'C' and (resid 4 through 41 )	C	E	4 - 41	1 - 38
10	10	chain 'C' and (resid 42 through 117 )	C	E	42 - 117	39 - 114
11	11	chain 'C' and (resid 118 through 206 )	C	E	118 - 206	115 - 203
12	12	chain 'C' and (resid 207 through 233 )	C	E	207 - 233	204 - 230
13	13	chain 'C' and (resid 234 through 235 )	C	E	234 - 235	231 - 238
14	14	chain 'D' and (resid 1 through 34 )	D	G	1 - 34	1 - 34
15	15	chain 'D' and (resid 35 through 109 )	D	G	35 - 109	35 - 109
16	16	chain 'D' and (resid 110 through 140 )	D	G	110 - 140	110 - 140
17	17	chain 'D' and (resid 141 through 235 )	D	G	141 - 235	141 - 235
18	18	chain 'D' and (resid 236 through 236 )	D	G	236	236 - 241
19	19	chain 'E' and (resid 4 through 17 )	E	I	4 - 17	1 - 14
20	20	chain 'E' and (resid 18 through 109 )	E	I	18 - 109	15 - 106
21	21	chain 'E' and (resid 110 through 140 )	E	I	110 - 140	107 - 137
22	22	chain 'E' and (resid 141 through 216 )	E	I	141 - 216	138 - 213
23	23	chain 'E' and (resid 217 through 237 )	E	I	217 - 237	214 - 240
24	24	chain 'F' and (resid 1 through 20 )	F	K	1 - 20	1 - 20
25	25	chain 'F' and (resid 21 through 76 )	F	K	21 - 76	21 - 76
26	26	chain 'F' and (resid 77 through 117 )	F	K	77 - 117	77 - 117
27	27	chain 'F' and (resid 118 through 165 )	F	K	118 - 165	118 - 165
28	28	chain 'F' and (resid 166 through 186 )	F	K	166 - 186	166 - 186
29	29	chain 'F' and (resid 187 through 206 )	F	K	187 - 206	187 - 206
30	30	chain 'F' and (resid 207 through 216 )	F	K	207 - 216	207 - 216
31	31	chain 'F' and (resid 217 through 237 )	F	K	217 - 237	217 - 243
32	32	chain 'G' and (resid 2 through 41 )	G	M	2 - 41	1 - 40
33	33	chain 'G' and (resid 42 through 76 )	G	M	42 - 76	41 - 75
34	34	chain 'G' and (resid 77 through 140 )	G	M	77 - 140	76 - 139
35	35	chain 'G' and (resid 141 through 165 )	G	M	141 - 165	140 - 164
36	36	chain 'G' and (resid 166 through 190 )	G	M	166 - 190	165 - 189
37	37	chain 'G' and (resid 191 through 214 )	G	M	191 - 214	190 - 213
38	38	chain 'G' and (resid 215 through 235 )	G	M	215 - 235	214 - 234
39	39	chain 'G' and (resid 236 through 237 )	G	M	236 - 237	235 - 242
40	40	chain 'H' and (resid 4 through 34 )	H	O	4 - 34	1 - 31
41	41	chain 'H' and (resid 35 through 76 )	H	O	35 - 76	32 - 73
42	42	chain 'H' and (resid 77 through 117 )	H	O	77 - 117	74 - 114
43	43	chain 'H' and (resid 118 through 165 )	H	O	118 - 165	115 - 162
44	44	chain 'H' and (resid 166 through 190 )	H	O	166 - 190	163 - 187
45	45	chain 'H' and (resid 191 through 208 )	H	O	191 - 208	188 - 205
46	46	chain 'H' and (resid 209 through 237 )	H	O	209 - 237	206 - 233
47	47	chain 'I' and (resid 4 through 34 )	I	Q	4 - 34	1 - 31
48	48	chain 'I' and (resid 35 through 76 )	I	Q	35 - 76	32 - 73
49	49	chain 'I' and (resid 77 through 140 )	I	Q	77 - 140	74 - 137
50	50	chain 'I' and (resid 141 through 165 )	I	Q	141 - 165	138 - 162
51	51	chain 'I' and (resid 166 through 186 )	I	Q	166 - 186	163 - 183
52	52	chain 'I' and (resid 187 through 214 )	I	Q	187 - 214	184 - 211
53	53	chain 'I' and (resid 215 through 235 )	I	Q	215 - 235	212 - 232
54	54	chain 'I' and (resid 236 through 237 )	I	Q	236 - 237	233 - 240
55	55	chain 'J' and (resid 4 through 76 )	J	S	4 - 76	1 - 73
56	56	chain 'J' and (resid 77 through 117 )	J	S	77 - 117	74 - 114
57	57	chain 'J' and (resid 118 through 165 )	J	S	118 - 165	115 - 162
58	58	chain 'J' and (resid 166 through 206 )	J	S	166 - 206	163 - 203
59	59	chain 'J' and (resid 207 through 214 )	J	S	207 - 214	204 - 211
60	60	chain 'J' and (resid 215 through 237 )	J	S	215 - 237	212 - 240