PDB-8qmg: Tobacco lectin Nictaba in apo state including I and Eu SAD datasets.

ID or keywords:

Entry

Database: PDB / ID: 8qmg

Title

Tobacco lectin Nictaba in apo state including I and Eu SAD datasets.

Components

Nictaba

Keywords

SUGAR BINDING PROTEIN / lectin / jelly-roll / NAG-binding / secreted / nuclear

Function / homology

Phloem protein 2-like / Phloem protein 2 / Nictaba

Function and homology information

Biological species

Nicotiana tabacum (common tobacco)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.3 Å

Authors

Bloch, Y. / Savvides, S.N.

Funding support

Belgium, 1items

Citation

Journal: Biorxiv / Year: 2024
Title: The crystal structure of the archetypical Nictaba plant lectin reveals the molecular basis for its carbohydrate-binding properties
Authors: Bloch, Y. / Da Silva Osterne, V.J. / Savvides, S.N. / Van Damme, E.J.M.

History

Deposition	Sep 22, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 8, 2023	Provider: repository / Type: Initial release
Revision 1.1	May 22, 2024	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	8qmg_validation.pdf.gz	479.4 KB	Display	wwPDB validaton report
Full document	8qmg_full_validation.pdf.gz	487.7 KB	Display
Data in XML	8qmg_validation.xml.gz	56 KB	Display
Data in CIF	8qmg_validation.cif.gz	79.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qm/8qmg ftp://data.pdbj.org/pub/pdb/validation_reports/qm/8qmg	HTTPS FTP

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Related structure data

Related structure data	8ad2C C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Nictaba

B: Nictaba

C: Nictaba

D: Nictaba

E: Nictaba

F: Nictaba

G: Nictaba

H: Nictaba

hetero molecules

155 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Nictaba

B: Nictaba

hetero molecules

defined by author
38.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Nictaba

D: Nictaba

hetero molecules

defined by author
38.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Nictaba

F: Nictaba

hetero molecules

defined by author
38.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Nictaba

H: Nictaba

hetero molecules

defined by author
38.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	66.506, 145.973, 82.054
Angle α, β, γ (deg.)	90.000, 95.950, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

#1: Protein	Nictaba / Sam1 / Sam2 Mass: 19141.893 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Details: Gly2 is a cloning scar. / Source: (gene. exp.) Nicotiana tabacum (common tobacco) / Gene: NT1 / Plasmid: pEt / Production host: Escherichia coli (E. coli) / Strain (production host): T7 Express lysY/Iq / References: UniProt: Q94EW1
#2: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 892 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.59 Å³/Da / Density % sol: 52.45 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop Details: 91 mM ZnAc, 91 mM ZnCl2, 91 mM Bis-Tris pH 7.5, 18 % Medium PEG smear

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P14 (MX2) / Wavelength: 1.0332,2.0664,1.5326

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 5, 2020

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	1.0332	1
2	2.0664	1
3	1.5326	1

Reflection

Resolution: 2.3→81.61 Å / Num. obs: 128105 / % possible obs: 94.2 % / Redundancy: 7.09 % / B_iso Wilson estimate: 33.22 Å² / CC_1/2: 0.993 / R_rim(I) all: 0.204 / Net I/σ(I): 8.65

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
6.88-81.61	7.186	26.42	2589	0.998	0.071	98
2.3-2.44	6.59	1.85	8055	0.633	0.968	72.4

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
XSCALE		data scaling
CRANK2		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.3→71.23 Å / SU ML: 0.308 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 26.1926
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2456	4468	3.49 %
R_work	0.2081	123616	-
obs	0.2094	128084	93.92 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 38.85 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→71.23 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10744	0	24	892	11660

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0048	11041
X-RAY DIFFRACTION	f_angle_d	0.557	14950
X-RAY DIFFRACTION	f_chiral_restr	0.0475	1605
X-RAY DIFFRACTION	f_plane_restr	0.0057	1907
X-RAY DIFFRACTION	f_dihedral_angle_d	11.8792	4110

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.3-2.33	0.346	98	0.2891	2730	X-RAY DIFFRACTION	62.15
2.33-2.35	0.3241	107	0.2916	2953	X-RAY DIFFRACTION	67.45
2.35-2.38	0.3523	116	0.2949	3157	X-RAY DIFFRACTION	72.01
2.38-2.41	0.3255	119	0.2923	3378	X-RAY DIFFRACTION	77.2
2.41-2.44	0.3089	129	0.295	3615	X-RAY DIFFRACTION	82.21
2.44-2.48	0.3004	153	0.2894	4176	X-RAY DIFFRACTION	95.37
2.48-2.51	0.2933	155	0.2877	4285	X-RAY DIFFRACTION	97.73
2.51-2.55	0.3407	157	0.3001	4353	X-RAY DIFFRACTION	98.49
2.55-2.59	0.307	150	0.2811	4250	X-RAY DIFFRACTION	98.37
2.59-2.63	0.3285	160	0.2651	4358	X-RAY DIFFRACTION	97.62
2.63-2.68	0.2782	152	0.2684	4292	X-RAY DIFFRACTION	98.93
2.68-2.73	0.2934	153	0.2577	4289	X-RAY DIFFRACTION	97.82
2.73-2.78	0.2901	160	0.2516	4337	X-RAY DIFFRACTION	97.72
2.78-2.84	0.2624	156	0.2508	4288	X-RAY DIFFRACTION	98.91
2.84-2.9	0.2814	154	0.239	4337	X-RAY DIFFRACTION	98.34
2.9-2.97	0.2768	158	0.2327	4259	X-RAY DIFFRACTION	97.98
2.97-3.04	0.2812	159	0.2261	4361	X-RAY DIFFRACTION	97.2
3.04-3.12	0.2548	155	0.2217	4270	X-RAY DIFFRACTION	99.24
3.12-3.21	0.2684	157	0.2071	4371	X-RAY DIFFRACTION	98.76
3.21-3.32	0.2349	159	0.1836	4348	X-RAY DIFFRACTION	98.82
3.32-3.44	0.2457	152	0.1762	4277	X-RAY DIFFRACTION	98.44
3.44-3.57	0.2143	159	0.174	4350	X-RAY DIFFRACTION	98.64
3.57-3.74	0.214	159	0.174	4328	X-RAY DIFFRACTION	98.57
3.74-3.93	0.1967	157	0.1675	4340	X-RAY DIFFRACTION	98.68
3.93-4.18	0.2024	156	0.1509	4299	X-RAY DIFFRACTION	98.3
4.18-4.5	0.169	159	0.1412	4302	X-RAY DIFFRACTION	98.83
4.5-4.95	0.2078	161	0.1497	4348	X-RAY DIFFRACTION	98.88
4.96-5.67	0.2132	147	0.1805	4320	X-RAY DIFFRACTION	98.96
5.67-7.14	0.2394	160	0.2338	4360	X-RAY DIFFRACTION	98.86
7.15-71.23	0.2705	151	0.2551	4285	X-RAY DIFFRACTION	97.34

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	3.25154793591	-1.25360013185	0.0638495760087	3.87457337684	-0.692472276506	3.44187557865	-0.0921205794719	-0.220055372353	-0.233306333766	0.115779409764	-0.0273694949474	-0.296556773315	0.0993363449174	0.287644794895	0.0889518518937	0.19102846536	-0.0136603532364	0.000212254885115	0.24373265931	0.0308586550285	0.282691011729	39.113337412	-0.878298598061	29.7438699066
2	1.85564339669	-0.514600088299	-0.541092990361	1.53238457047	-0.322923158714	1.15506421437	-0.00437149318451	0.0240909807364	-0.111280377173	0.00329653421711	-0.0441599627434	-0.0901306196322	-0.00752350559634	0.21950579966	0.0620673052953	0.232294451006	0.0190484792928	-0.0426718797157	0.223546856319	-0.0161807572676	0.224140900681	25.6046523638	5.67280098276	27.0511092637
3	3.52715091934	-1.1790067653	1.13481724354	3.60570230108	-0.480373177048	3.29120624799	0.363136856458	0.309782980772	0.486377700628	-0.168362977339	-0.326156939871	-0.510802782724	-0.565624937187	0.574806003804	-0.0361495413124	0.265769721381	-0.0243203088518	0.0451786706768	0.30405176179	0.0191736020951	0.334865485779	31.6747892768	15.2828519021	13.6500143862
4	1.77440556367	-0.362226857127	0.028733232478	0.658019641628	0.0809991935482	0.397757735199	0.0296567618151	-0.000928195829996	0.0736210674908	-0.0218641768286	-0.0247390833854	-0.104889728461	-0.0562942249285	0.117661710141	-0.00484965806589	0.256952554331	-0.0308423808097	-0.030011429177	0.292570437297	0.0253396984565	0.256373523985	28.8653207837	7.59190621319	27.3405289063
5	2.13871395765	0.398854192163	0.528768535169	1.02595511705	0.779612950748	2.40744539604	-0.0601405750273	0.313651868344	0.068164501805	-0.516553407587	-0.0946772752057	0.279388103743	-0.288778458522	0.0509603553697	0.19790283989	0.398341322078	0.0709900200555	-0.11536624762	0.248720845032	-0.0421074262274	0.264648774656	-2.35708441949	19.1152951126	11.206070507
6	2.44321362519	0.923432919996	0.569290847129	2.19954003408	1.18780227559	0.604424116025	-0.18856358244	0.283382959839	0.254864755196	-0.59561102631	0.042194251679	0.416172958362	-0.375664929222	-0.00290689576969	0.0489024473768	0.397432533476	0.0899211477099	-0.0754564701948	0.309218623623	0.019695926648	0.281309173818	0.504067307855	17.7920125654	13.3466151974
7	2.42123634772	-0.627130278283	-0.309374799525	1.3288094894	-0.360702328408	0.943547859816	0.0872956080677	0.246583130022	-0.107405115681	-0.0616948260094	-0.042716511276	0.147882729521	0.03735766972	-0.0424454041814	-0.052709576019	0.267091365955	0.0316723174773	-0.0261446102809	0.241751790597	-0.0134081719631	0.251858479566	9.01322852103	12.7978842052	19.0400730069
8	3.11413279367	-0.95724284908	3.37238399476	3.52046810958	0.623658539847	4.5036804471	0.13872527958	-0.900648994341	-1.17346295094	0.503726128245	-0.202216617361	0.023379327281	-0.111369448795	-0.597555980509	0.0994362008887	0.395995317732	0.0263735413225	-0.0390276272978	0.268603903573	0.0867721344027	0.323642054931	2.43349772912	2.01592930075	23.4181000159
9	3.50682766046	-2.60919717011	0.632464771606	2.10060594274	0.591633007997	7.0756199263	0.494545331448	-0.393555022538	-1.10911189529	-0.153158991203	0.168792458544	0.786599901038	0.466890401418	-0.135083387301	-0.557049850588	0.315378214078	-0.0871211645833	-0.112944984402	0.433072897716	0.0981715627836	0.533279570016	3.52589901091	-0.117564406381	29.785136328
10	2.61177440577	-0.0647818054147	-0.546770008801	1.42102891158	0.368561527707	1.33076745266	0.0316427610579	0.0102266316447	0.0783754806784	-0.077776347292	-0.0835321182579	0.15168850215	-0.118415024823	-0.0793573298557	0.0331369152093	0.252021403624	0.0300106360431	-0.0244307598228	0.18528480887	0.00690287473636	0.241495416523	5.71125271732	14.5748156294	20.1940451195
11	2.34490920003	-0.74349287034	-1.30223585631	1.64129373369	1.09531900529	1.65957625032	-0.412616782829	-0.174777070523	-0.412010730646	0.594634432407	0.249233857666	-0.0339636157317	0.907084806296	0.586984546022	0.0707361956659	0.481791157555	0.157134629666	-0.0596606020239	0.391461027515	-0.0266479670154	0.277708534246	17.5467788592	28.7031832457	3.11461832007
12	3.08600231262	0.0324082834915	-1.05057984516	1.38241853148	0.823513966719	2.61581550029	-0.141544011128	-0.19161358114	-0.50252870638	-0.0865595864296	0.184321232908	-0.151141082561	0.634191130547	0.60651461773	-0.0594979604325	0.480959704499	0.111716965891	-0.0712467888867	0.309967031868	-0.0134112917292	0.359298863461	14.6049066866	31.0507286401	2.24746180668
13	3.21567513185	-1.51746533117	-0.610007508344	2.00035785743	1.3352873044	2.7567871231	0.0678562807561	0.0127474379552	-0.341980246062	-0.147857561845	-0.120007273647	0.331832978023	0.277337059469	0.164843839221	0.098208335794	0.270143691629	0.0126362945259	-0.0289045545514	0.221685626541	0.0393880086249	0.287957286345	7.90424584318	43.0736963133	6.84649506772
14	2.93759410726	0.601961945229	0.287067616258	1.64112563118	-0.925591663873	1.64714856989	0.137209226078	0.630725892512	-0.201387820419	-0.242160556598	0.0666923970389	-0.110605647601	0.191598778177	0.0779053902344	-0.183891897861	0.403957808592	0.0257931397874	-0.0223164703918	0.36505761643	-0.102254207951	0.284382786502	5.80929645468	34.9283946087	-6.42860979553
15	1.87540686632	-0.663244960894	0.310566938664	5.68668602205	-0.333464802879	3.74985186828	-0.189278964616	0.188720812229	0.32100399113	0.319429150205	0.266778587518	-0.406004191996	0.143292857947	1.00671247993	-0.157895072306	0.398040936723	0.0245409169046	0.0175996507691	0.465877961466	-0.0540081198349	0.268694553271	13.0484261892	44.2872233037	-10.9791552797
16	3.97462655323	0.615593432428	1.19391871262	5.92321021492	0.642372163572	1.88585206937	0.711749647205	0.505294532467	0.545378471136	-0.317807072598	-0.487533533966	0.51378139139	0.0623508827847	0.368100782129	-0.135593076621	0.511601914199	0.0593521681106	0.0484100498974	0.373160325378	0.0462544480669	0.30990756117	12.2591082092	51.0174077546	-12.0280071343
17	1.73831905997	0.176838536771	0.485568860619	0.978885758441	-0.418661237849	1.13630802143	-0.0258070853244	0.22474274254	0.0508904034366	-0.0409746439991	0.0860210252269	-0.0228190577679	0.398292578613	0.226377903282	-0.0268382448475	0.336283951217	0.0546301785044	-0.0209091365371	0.279691867348	-0.0311613594071	0.190252929426	9.57708219603	38.5173207272	0.586387771841
18	3.35669087929	-0.228770868101	0.301361295414	2.13917297528	0.302923056693	2.86674226996	-0.115236171985	-0.116808562794	-0.00733640976961	-0.047522580617	0.188126124354	-0.000274390191448	-0.0892718371779	-0.236235804072	0.0214725844497	0.340618185896	0.0499201502953	-0.0631333216393	0.289686390906	0.0524008967664	0.281457443443	-21.9131690916	53.021386065	-12.7043902864
19	4.66044287852	-0.586015259372	-0.985028904471	4.87892250503	1.06144599429	4.07205390818	0.20177842674	0.507594577847	0.493684315205	0.198686474008	0.190780084994	0.310348128366	0.00159669828851	-0.895894352317	-0.254319969976	0.409227274732	0.00215925312328	-0.0203026341793	0.459127707539	0.0701984565609	0.307782358834	-26.4110519761	48.7760323567	-12.8115685038
20	1.92892536209	0.259707834489	0.675227401539	1.41771768629	-0.316952270004	1.02753911782	-0.0390258854605	0.238381026548	0.141032409572	-0.0456275700319	0.101255147224	-0.0107659656392	-0.076706176927	0.0355265975408	-0.04770815776	0.280565761199	0.0715343589411	0.00779588645126	0.294777628867	0.00154064882269	0.204234443258	-10.2338860504	53.0351685046	-2.91022348844
21	1.97065116576	0.128915275636	0.0174816169997	1.40156856305	-0.0759833519046	1.3765448778	0.079193922051	0.311276961915	-0.133253221297	-0.0332481702998	0.0834667889214	-0.0278469628883	0.130669379156	-0.0655055924043	-0.140468488421	0.348552671543	0.0533665955121	0.0121667443588	0.344286036165	-0.00582677979796	0.200538348075	-10.9508328744	39.9640824323	-9.38552822398
22	2.01436041596	-1.79599367729	-0.70519654785	4.98687027782	-1.90798468735	4.7229848257	0.163073069015	-0.870303555696	-1.1718549453	0.50581604917	-0.27620975999	-0.256675593102	0.446333027082	-0.420256278612	0.0945264786534	0.45849401746	-0.101937345108	-0.0474413170672	0.428095829685	0.205018841216	0.492584198745	-15.6920907532	30.5861766705	2.4258175421
23	2.19718498904	1.37324255821	0.0646604295849	1.36313968641	-0.0841506659718	0.490570309743	0.0843910642542	0.0774802176219	-0.0872301799243	0.00475185066087	0.0356591564366	-0.00571060135979	0.0200562315596	-0.176377570021	-0.109302577154	0.317838816755	0.0673390115733	-0.0131197931363	0.31061227724	0.0205566115999	0.250279324698	-13.2847455244	47.3258026935	-5.03580410733
24	2.89797857982	2.4615120679	-0.456746690745	9.5743225568	0.764872997121	2.18605482374	-0.0142870752849	0.21986235209	0.714178932618	-0.408898536644	-0.237675616033	0.879564045414	-0.107232033341	-0.0864195076855	0.256896753168	0.240306079166	0.0489185155584	-0.0438042293356	0.308416832443	-0.0345693847994	0.300303078127	5.10378464746	65.6012842159	9.26786550682
25	2.80901948446	-0.20600048885	0.699429260825	1.42497500195	-0.658196071089	2.74598054686	-0.201088136591	0.382443006603	0.689398439342	0.0830405183162	0.0238774488047	-0.0572917577816	-0.343859225644	0.0796605139933	0.123304871371	0.397430924856	0.00507049573488	-0.10367630408	0.344162244329	0.120234387526	0.45755380881	14.2037522424	76.9991410163	3.00957512228
26	2.69522737813	-0.808085660997	1.16190535597	1.77657112394	1.14293201584	1.97822378219	0.0125608493839	-0.232319548242	0.697325988765	-0.243032529493	-0.262751713259	0.0475734888184	-0.489992102755	0.423145874855	0.189130737418	0.373483129959	-0.0341807069911	-0.128511735415	0.317552215225	0.0434557956899	0.46722701369	18.171264461	75.3644285815	12.6021064474
27	1.00026333045	-0.393998363422	0.605471979696	1.39024633585	-0.0869457672985	2.97540365065	-0.0710186133085	-0.0600945821943	0.236997642538	0.0210774661084	-0.132277221083	-0.141351325841	-0.337595108454	0.130043307882	0.175924231378	0.285514104339	0.0270583118851	-0.0463929216545	0.275870988314	0.008661868644	0.296764237925	15.8103348977	64.2904968871	16.5602880778
28	1.32385464871	-0.249340763114	0.365133272495	2.4389482769	-0.0440963095681	0.824171020165	-0.0536512359152	-0.0762359619893	-0.223394992871	-0.0183399224796	0.0622854390575	-0.0125154738647	0.011246095788	0.53221882091	0.0130022796107	0.271836915123	0.00924199921376	0.0337818227223	0.456238978025	0.0145510467099	0.308806181595	30.0005936371	58.2887378486	9.9289032908
29	2.66997222307	-0.296308537055	0.0862348334596	0.991987832962	0.283310822298	1.85201567015	-0.237471628892	0.134161940806	0.265833263607	0.0125251337366	0.00556745595894	0.0811368854796	-0.176545735504	0.0922521796848	0.210446393634	0.30634525486	0.0263428659623	-0.0279292335398	0.194689977288	0.0272262602107	0.245097311502	15.759499975	64.0787530744	12.8368722204
30	3.09494248206	-0.463088361577	2.21521797073	2.51943603383	0.00203547269126	4.66083077896	0.238986724753	-0.205079687101	-0.179822760308	0.284579094979	0.160960400566	-0.20547897315	0.4931676825	-0.00276952600128	-0.279696708187	0.2149209101	0.0319034455606	-0.017615370343	0.23570745542	-0.0193896263255	0.212011968837	29.0451744114	46.8899639778	44.0525445277
31	1.38312618889	0.184304202102	0.673230205546	1.48234429072	0.514795373996	2.75311893005	-0.0206992658476	-0.12737074092	0.0550137038144	-0.0232805738925	-0.0160537740443	0.0448889797195	-0.0268364431485	-0.0771134350806	0.030392132633	0.134688442334	0.0031875915066	0.00089136820207	0.205014377412	0.00670753626215	0.232944190307	21.0126568623	53.9728564381	33.6495502512
32	1.50320712639	-1.13261467583	-0.00604338548202	3.4692297964	-0.665533457386	3.33061809423	0.175569370806	0.298708399011	0.402979979761	-0.296021055845	-0.046377852512	-0.226982166373	-0.11735997834	0.0322577635352	-0.0869251854078	0.14484737934	-0.00145130075007	-0.0026421067825	0.319287173404	-0.0476629882366	0.339178307934	-14.2406353033	54.0688204191	36.5404941304
33	3.61439161475	0.455483725339	-1.20162598412	4.54061363822	-0.822898491527	4.91090093344	-0.0442662270344	0.120016021267	0.760471741664	-0.702032451788	-0.114278540956	0.0236905567716	-0.344204127321	0.134573752067	0.206575494388	0.302139237432	0.072586672221	-0.0305267818237	0.284969681379	0.00966406804656	0.402168115553	-13.1104709522	58.3530691855	40.0643260131
34	1.25150603496	-1.64433929743	-0.084476256055	2.11441121459	0.402563981054	0.854306324347	0.282826034557	0.179310508892	0.0781161883889	-0.148177225563	-0.304645721149	0.048341992256	0.0444557989716	-0.281428599938	0.0331542596535	0.210014193894	0.0088721625572	0.0230855198389	0.328954328011	0.0121189474158	0.351691033064	-5.24737453744	41.4393357719	34.15544299
35	1.48623981554	-0.815243433519	0.166814275699	1.95319655302	0.464049396467	2.33683429764	0.0158714043731	-0.190653146584	-0.0618150002749	0.388459714097	0.167700352837	-0.0961869471974	0.163412115021	-0.148969328672	-0.155112033035	0.168426390332	-0.015066596872	0.0599931163037	0.348135455858	-0.0313621193853	0.25637818738	-10.4687402932	41.6038693289	47.0267647118
36	3.4112681245	-1.69604681556	-0.217535780045	2.39829675619	-1.74842921917	2.24462243219	-0.0241352503793	0.175582533255	0.439432683224	0.160929987473	0.0827453220194	-0.271012045323	-0.18392131456	0.293107750847	-0.0649706341472	0.22378290205	0.0114601148654	0.0139310557922	0.378836411669	-0.0498462183204	0.348223957334	2.43653191926	47.3868143265	53.3709884616
37	0.203897505048	-0.383427095503	0.0052363785117	2.32543855184	0.548632766516	1.84234221837	0.0651105776115	-0.00390429903938	-0.0630809403522	0.00743749402443	-0.0949373679127	-0.0259771496852	-0.00176750739043	-0.236255363289	0.0479679039502	0.148776457524	0.000126382583259	0.0118856376462	0.265308356169	-0.0315933181603	0.277067338904	-5.67056117133	44.7096463052	40.1492654285
38	2.26997896818	0.123617902059	0.123873403249	1.60957171014	-0.0501846312311	2.41850125067	-0.0322544769933	-0.411331155913	-0.472452786822	0.514087204045	0.0577650459485	0.0645078283784	-0.0243856695186	-0.1668922405	0.00893064921575	0.387123077405	0.0884907323787	0.0398227698236	0.406401880505	0.105603378982	0.337538240173	2.63504785341	13.5368566218	56.4053922861
39	1.19260848921	0.0150843166292	-0.206106673608	1.00981851491	-0.270781858036	1.39889229933	-0.169482146745	-0.154208427016	-0.279468959401	0.11829612615	0.101768557737	-0.173050546761	0.0537588764557	0.014950007721	0.078509181795	0.384709422087	0.0109244687011	0.0624198015142	0.296298304977	-0.020931433277	0.280954901283	7.00702828499	23.572393897	42.6333549018
40	1.86283098273	0.393885646532	-0.175477970757	1.23438568673	0.358348185324	1.61856525391	-0.0168234855322	-0.244557579175	-0.321003210095	0.488099213213	0.0922798134674	0.239213323737	0.258736690703	-0.32266922072	-0.118596479724	0.383863413907	-0.0130139403199	0.13860203955	0.442667446946	0.0105256397174	0.459239349275	-6.83404129215	21.5730303573	51.4890868064
41	8.28412447752	0.568662127025	5.62532375595	1.24761292532	-0.239858202425	7.27414907512	0.621896277356	-1.09503580219	-0.304463422511	0.75922088888	0.197507037125	-0.236754612627	0.172067599636	-0.675321248263	-0.606443446634	0.535517044265	0.147181719214	0.00969077585113	0.436711853949	-0.112443773215	0.341085863834	-2.74062340135	36.9185754147	56.7288494321
42	1.76142337434	-0.410216624758	0.524798554182	2.67641863948	-1.73172683624	4.42007041371	0.112711253387	0.172683264843	-0.939496712054	0.141446856881	-0.074669120247	-0.185174543001	0.0112775345569	-0.194634611546	-0.0794847727503	0.277772484243	-0.10514946192	0.0804010469646	0.403362193949	-0.0355243027448	0.529973494072	-13.2198352826	19.0089115994	44.8639782985
43	6.49801515339	-2.09135216316	4.44953829409	1.58160355921	-0.96526233701	5.90881272761	-0.483145049495	0.258226583132	0.192295742135	-0.0739355648274	-0.104899963799	0.373083743051	0.0715588984586	-0.668974572059	0.640517074649	0.233689230584	-0.0443029647622	0.0803839802897	0.372158772441	-0.0684509719796	0.438322156573	-15.5215013965	20.2589435791	38.4819298423
44	1.7197029222	-0.139036610779	0.455279425401	2.35278377552	-0.122843117034	1.85408927027	-0.00995321243379	-0.349645427521	0.0458313557867	0.249210995561	0.147456648328	0.131886357578	0.0419363862104	-0.039221540138	-0.144658537022	0.253866090803	0.0245459192175	0.0248708297643	0.306203394774	-0.00827032426753	0.232689581698	0.018451432891	21.3795867996	47.8129942737

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 1 through 41 )	A	A	1 - 41	1 - 41
2	2	chain 'A' and (resid 42 through 95 )	A	A	42 - 95	42 - 95
3	3	chain 'A' and (resid 96 through 114 )	A	A	96 - 114	96 - 114
4	4	chain 'A' and (resid 115 through 165 )	A	A	115 - 165	115 - 165
5	5	chain 'B' and (resid 1 through 27 )	B	B	1 - 27	1 - 27
6	6	chain 'B' and (resid 28 through 52 )	B	B	28 - 52	28 - 52
7	7	chain 'B' and (resid 53 through 95 )	B	B	53 - 95	53 - 95
8	8	chain 'B' and (resid 96 through 104 )	B	B	96 - 104	96 - 104
9	9	chain 'B' and (resid 105 through 114 )	B	B	105 - 114	105 - 114
10	10	chain 'B' and (resid 115 through 165 )	B	B	115 - 165	115 - 165
11	11	chain 'C' and (resid 1 through 27 )	C	C	1 - 27	1 - 27
12	12	chain 'C' and (resid 28 through 52 )	C	C	28 - 52	28 - 52
13	13	chain 'C' and (resid 53 through 67 )	C	C	53 - 67	53 - 67
14	14	chain 'C' and (resid 68 through 95 )	C	C	68 - 95	68 - 95
15	15	chain 'C' and (resid 96 through 104 )	C	C	96 - 104	96 - 104
16	16	chain 'C' and (resid 105 through 114 )	C	C	105 - 114	105 - 114
17	17	chain 'C' and (resid 115 through 165 )	C	C	115 - 165	115 - 165
18	18	chain 'D' and (resid 1 through 27 )	D	D	1 - 27	1 - 27
19	19	chain 'D' and (resid 28 through 41 )	D	D	28 - 41	28 - 41
20	20	chain 'D' and (resid 42 through 67 )	D	D	42 - 67	42 - 67
21	21	chain 'D' and (resid 68 through 104 )	D	D	68 - 104	68 - 104
22	22	chain 'D' and (resid 105 through 114 )	D	D	105 - 114	105 - 114
23	23	chain 'D' and (resid 115 through 165 )	D	D	115 - 165	115 - 165
24	24	chain 'E' and (resid 1 through 10 )	E	E	1 - 10	1 - 10
25	25	chain 'E' and (resid 11 through 36 )	E	E	11 - 36	11 - 36
26	26	chain 'E' and (resid 37 through 48 )	E	E	37 - 48	37 - 48
27	27	chain 'E' and (resid 49 through 95 )	E	E	49 - 95	49 - 95
28	28	chain 'E' and (resid 96 through 114 )	E	E	96 - 114	96 - 114
29	29	chain 'E' and (resid 115 through 165 )	E	E	115 - 165	115 - 165
30	30	chain 'F' and (resid 1 through 41 )	F	F	1 - 41	1 - 41
31	31	chain 'F' and (resid 42 through 165 )	F	F	42 - 165	42 - 165
32	32	chain 'G' and (resid 2 through 27 )	G	G	2 - 27	1 - 26
33	33	chain 'G' and (resid 28 through 41 )	G	G	28 - 41	27 - 40
34	34	chain 'G' and (resid 42 through 67 )	G	G	42 - 67	41 - 66
35	35	chain 'G' and (resid 68 through 95 )	G	G	68 - 95	67 - 94
36	36	chain 'G' and (resid 96 through 114 )	G	G	96 - 114	95 - 113
37	37	chain 'G' and (resid 115 through 165 )	G	G	115 - 165	114 - 164
38	38	chain 'H' and (resid 1 through 49 )	H	H	1 - 49	1 - 49
39	39	chain 'H' and (resid 50 through 67 )	H	H	50 - 67	50 - 67
40	40	chain 'H' and (resid 68 through 86 )	H	H	68 - 86	68 - 86
41	41	chain 'H' and (resid 87 through 95 )	H	H	87 - 95	87 - 95
42	42	chain 'H' and (resid 96 through 104 )	H	H	96 - 104	96 - 104
43	43	chain 'H' and (resid 105 through 114 )	H	H	105 - 114	105 - 114
44	44	chain 'H' and (resid 115 through 165 )	H	H	115 - 165	115 - 165

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