PDB-7sky: Pertussis toxin S1 bound to NAD+

ID or keywords:

Entry

Database: PDB / ID: 7sky

Title

Pertussis toxin S1 bound to NAD+

Components

Pertussis toxin subunit 1

Keywords

TOXIN / TRANSFERASE / Whooping cough / Pertussis / pertussis toxin / S1 / ADP ribosyltransferase

Function / homology

Function and homology information

symbiont-mediated activation of host G protein-coupled receptor signal transduction / Transferases; Glycosyltransferases; Pentosyltransferases / NAD+ poly-ADP-ribosyltransferase activity / nucleotidyltransferase activity / toxin activity / extracellular region
Similarity search - Function

Biological species

Bordetella pertussis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.37000129415 Å

Authors

Littler, D.R. / Beddoe, T. / Pulliainen, A. / Rossjohn, J.

Funding support

Australia, 1items

Citation

Journal: J.Biol.Chem. / Year: 2022
Title: Crystal structures of pertussis toxin with NAD + and analogs provide structural insights into the mechanism of its cytosolic ADP-ribosylation activity.
Authors: Sakari, M. / Tran, M.T. / Rossjohn, J. / Pulliainen, A.T. / Beddoe, T. / Littler, D.R.

History

Deposition	Oct 21, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 13, 2022	Provider: repository / Type: Initial release
Revision 1.1	Apr 20, 2022	Group: Database references / Category: citation Item: _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	May 18, 2022	Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7sky.cif.gz	352.7 KB	Display	PDBx/mmCIF format
PDB format	pdb7sky.ent.gz	253.3 KB	Display	PDB format
PDBx/mmJSON format	7sky.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7sky_validation.pdf.gz	1.7 MB	Display	wwPDB validaton report
Full document	7sky_full_validation.pdf.gz	1.7 MB	Display
Data in XML	7sky_validation.xml.gz	37 KB	Display
Data in CIF	7sky_validation.cif.gz	52.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/sk/7sky ftp://data.pdbj.org/pub/pdb/validation_reports/sk/7sky	HTTPS FTP

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Related structure data

Related structure data	7skiC 7skkC 7sneC 7u6zC 1prtS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#69 - Sep 2005 Cholera Toxin similarity (3)

Deposited unit

B: Pertussis toxin subunit 1

A: Pertussis toxin subunit 1

C: Pertussis toxin subunit 1

D: Pertussis toxin subunit 1

hetero molecules

86.1 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: Pertussis toxin subunit 1

hetero molecules

defined by author
Evidence: gel filtration
21.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: Pertussis toxin subunit 1

hetero molecules

defined by author
21.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Pertussis toxin subunit 1

hetero molecules

defined by author
21.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Pertussis toxin subunit 1

hetero molecules

defined by author
21.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	34.600, 68.250, 71.670
Angle α, β, γ (deg.)	90.730, 90.270, 91.450
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

#1: Protein	Pertussis toxin subunit 1 / PTX S1 / Islet-activating protein S1 / IAP S1 / NAD-dependent ADP-ribosyltransferase Mass: 20741.420 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bordetella pertussis (bacteria) / Gene: ptxA, BP3783 / Production host: Escherichia coli BL21 (bacteria) References: UniProt: P04977, Transferases; Glycosyltransferases; Pentosyltransferases, NAD+ ADP-ribosyltransferase
#2: Chemical	ChemComp-IOD / IODIDE ION Mass: 126.904 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: I
#3: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: NAD*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 679 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.04 Å³/Da / Density % sol: 39.68 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: 25% PEG 3350, 0.2M KI

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 29, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 1.37→71.7 Å / Num. obs: 124642 / % possible obs: 90.2 % / Redundancy: 4.7 % / B_iso Wilson estimate: 9.05511472041 Å² / CC_1/2: 0.992 / R_pim(I) all: 0.063 / Net I/σ(I): 8.3
Reflection shell	Resolution: 1.37→1.44 Å / Mean I/σ(I) obs: 2.4 / Num. unique obs: 13351 / CC_1/2: 0.703 / R_pim(I) all: 0.34

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Processing

Software

Name	Version	Classification
PHENIX	1.10.1_2155	refinement
PHENIX	1.10.1_2155	refinement
MOSFLM		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1PRT

1prt

Resolution: 1.37000129415→24.6012684719 Å / SU ML: 0.144158047756 / Cross valid method: FREE R-VALUE / σ(F): 1.9781522464 / Phase error: 23.0379162467
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.224258567421	6148	4.93605131952 %	Random selection
R_work	0.201996339423	118405	-	-
obs	0.203125348054	124553	90.3854806171 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 18.9331529187 Å²

Refinement step

Cycle: LAST / Resolution: 1.37000129415→24.6012684719 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5705	0	180	679	6564

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0159933582497	6040
X-RAY DIFFRACTION	f_angle_d	1.1641291343	8251
X-RAY DIFFRACTION	f_chiral_restr	0.087030633469	849
X-RAY DIFFRACTION	f_plane_restr	0.00632510306339	1091
X-RAY DIFFRACTION	f_dihedral_angle_d	22.6297842292	2121

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 (%)
1.371-1.3856	0.271841767915	89	0.262099319537	2456	X-RAY DIFFRACTION	54.4734589041
1.3856-1.4019	0.273136383988	126	0.266842959439	2572	X-RAY DIFFRACTION	59.1926283458
1.4019-1.419	0.283563932995	134	0.253250952474	2863	X-RAY DIFFRACTION	65.8970976253
1.419-1.4369	0.265900212405	174	0.253760686778	3391	X-RAY DIFFRACTION	76.6831576683
1.4369-1.4558	0.256577745777	190	0.257205897997	3934	X-RAY DIFFRACTION	90.3593339176
1.4558-1.4758	0.275912581546	173	0.257694908741	4072	X-RAY DIFFRACTION	92.6047120419
1.4758-1.4968	0.276130633164	239	0.239063450605	4050	X-RAY DIFFRACTION	93.5033791149
1.4968-1.5192	0.278023205613	180	0.240079483742	4125	X-RAY DIFFRACTION	93.3839479393
1.5192-1.5429	0.250367683227	226	0.225116121495	4033	X-RAY DIFFRACTION	93.1539807524
1.5429-1.5682	0.233564776824	250	0.219653499939	4086	X-RAY DIFFRACTION	93.9341421144
1.5682-1.5953	0.251316380494	183	0.220436385144	4073	X-RAY DIFFRACTION	93.5179081521
1.5953-1.6243	0.234239266874	193	0.21575417564	4148	X-RAY DIFFRACTION	94.2261775559
1.6243-1.6555	0.234715302967	239	0.211447511061	4132	X-RAY DIFFRACTION	94.2432082794
1.6555-1.6893	0.270766856709	216	0.20966159375	4054	X-RAY DIFFRACTION	94.1358024691
1.6893-1.726	0.244266733456	239	0.204482178948	4157	X-RAY DIFFRACTION	94.578313253
1.726-1.7661	0.23721666935	199	0.201187573263	4093	X-RAY DIFFRACTION	94.7461368653
1.7661-1.8103	0.236052395677	217	0.201229320339	4180	X-RAY DIFFRACTION	94.5591397849
1.8103-1.8592	0.223219507257	180	0.19966990271	4116	X-RAY DIFFRACTION	94.5214521452
1.8592-1.9139	0.22918607357	244	0.201580746816	4159	X-RAY DIFFRACTION	95.2617914323
1.9139-1.9757	0.222791570041	240	0.195343110202	4084	X-RAY DIFFRACTION	94.9494949495
1.9757-2.0462	0.230650482352	237	0.19422868518	4199	X-RAY DIFFRACTION	95.2340060112
2.0462-2.1281	0.196653254829	206	0.194085562871	4124	X-RAY DIFFRACTION	95.185755111
2.1281-2.2249	0.203262891115	257	0.183158183823	4127	X-RAY DIFFRACTION	95.3250706675
2.2249-2.3421	0.226343146844	244	0.193107324741	4165	X-RAY DIFFRACTION	95.5777151528
2.3421-2.4887	0.216930579376	227	0.194760991372	4162	X-RAY DIFFRACTION	95.600087127
2.4887-2.6807	0.243762669872	257	0.205222968307	4163	X-RAY DIFFRACTION	96.0451977401
2.6807-2.95	0.202473210894	124	0.202790467737	4248	X-RAY DIFFRACTION	95.7302386687
2.95-3.376	0.209763936268	237	0.189448327105	4162	X-RAY DIFFRACTION	95.9851625573
3.376-4.2498	0.19441736768	151	0.174949780802	4247	X-RAY DIFFRACTION	95.4634252225
4.2498-24.5	0.201697371635	277	0.193305870822	4030	X-RAY DIFFRACTION	93.8957924569

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	1.46353490121	-0.324810932313	-0.209483288694	2.2761841561	-0.114459201681	1.24668072322	0.0385890845806	0.0250174575426	0.0552484278781	-0.183778194969	-0.0118233693991	0.0105248038718	-0.0655561104655	-0.0667165685478	-0.0112911721534	0.050575127954	-0.00198131833799	0.0117826805172	0.0500024248094	0.00597258827568	0.0374395488241	2.60427677206	-5.12835332386	-25.5735663468
2	2.54768716703	0.0547650434359	0.0604793559244	1.17484803601	-0.162815730549	1.08064448669	0.0583238870508	-0.108704405878	-0.224913767473	-0.0221157946635	0.0323985043241	0.196704467806	0.159818554621	-0.200186797733	-0.073159101573	0.0756335858705	-0.0254723751572	-0.0115179822901	0.0932254829136	0.0217587117196	0.0848069562724	-8.51426876269	-12.2584022125	-19.0109470724
3	4.78448654284	-0.122447700886	0.901536939079	5.85402322964	2.99141287192	5.72856932569	-0.0194961776738	0.336754896107	-0.371372661574	-0.416935975996	0.00778117157792	-0.175504325508	0.445092739976	-0.0733398776345	-0.062866085135	0.201808863531	-0.0352049877118	0.0473152545683	0.0857754925625	0.0132366945487	0.0874252052558	4.63071248452	-21.5651707388	-31.6041640686
4	2.24787274215	-0.510686664887	-0.839711840809	1.03345118371	-0.941795124014	1.52424109342	0.0541514055499	0.273808394608	-0.157113527129	-0.420247241358	0.0152463860767	0.00839838008425	0.142855335106	0.0621402440282	-0.0483272417224	0.160791972967	0.0174105907534	-0.0120518612317	0.0459073204008	0.00154647043611	0.0429821354306	2.11675777962	-11.1510991818	-30.4548329267
5	2.36420886521	2.52385912408	-1.70297571689	3.16837532222	-2.44126398907	3.51991456652	0.0358461998211	0.0132479409489	0.0568925375323	0.0568263503918	-0.0295012890027	0.149601395802	-0.00551707580779	-0.0960978741307	-0.00874696800455	0.0453051821828	0.000295532743882	0.00488087773381	0.0702389926603	-0.00100800839224	0.0516850191141	-5.08796453264	-13.8977804655	-5.94932754087
6	2.00949745691	-1.94088539581	0.946420791038	3.51005730822	0.750899071831	2.56948633143	0.0300083366989	-0.139380143254	-0.01801328546	0.145198955703	0.0620229880111	0.378868294138	0.250182667148	-0.374188247989	-0.0163614638575	0.108702823861	-0.030675878764	0.0111958965814	0.109910890057	0.012446855279	0.115061075005	-2.41823295155	-24.1286164576	-5.99948896045
7	1.29332346104	-0.182956723078	-0.849485075189	2.23334638609	-0.0574827472728	1.96810854052	0.0039667784555	0.00869239796142	-0.0557640136949	-0.119154510605	-0.00888841237204	-0.0707608661404	0.00806820965868	0.0381492478377	-0.0133698841173	0.0494128455007	-0.00260327555458	-0.0132890397938	0.0595785894377	0.0138111199314	0.05396609154	2.65588214628	-6.19214779101	-24.1091328683
8	0.678256253163	-0.0529104840123	0.273908653954	7.87761061266	7.13580190533	6.53131517527	0.150361160155	0.235150846942	-0.102181974954	-0.244637192028	0.130387910799	-0.856242952213	0.569696849943	0.487124361499	-0.505017707128	0.373544382977	0.0871585132543	0.0837772874722	0.168206780172	-0.0283745333999	0.15251632887	10.3446476912	-12.8998997308	-40.6445693112
9	2.2013375713	1.38143596987	-1.87553943851	2.76851871032	-2.24139789623	3.5085013901	0.0930131923882	-0.219025462364	0.144691886903	0.113325484505	-0.0787969323607	5.22487772217E-5	-0.300480554027	0.09359140517	-0.0123409806789	0.0937695288306	0.00776243713309	-0.00565704623268	0.0694169317931	-0.0234195692245	0.0662245709447	3.22471332598	0.36998504777	-14.5874416038
10	2.51154872587	-0.010443846017	0.00817292454137	1.58184689856	0.103471037605	3.17225742347	0.000377966188689	0.0615754455775	-0.0190717053863	0.0596618192462	-0.00862365942481	0.0512123637021	0.150025694432	-0.00481470080572	-0.00168112351966	0.0330261885479	0.026154653029	0.015485615231	0.0482986014524	0.00288373871139	0.037137297766	11.4820257485	-24.9332632329	6.26274490052
11	1.89876895126	-0.0855767828041	0.591030793702	1.90438622962	0.487889539205	1.40540363171	-0.0422934456075	-0.166908795322	-0.00094442214454	0.133256148408	-0.00104990902318	0.205500504052	0.0235831810966	-0.0694012947268	0.0244532978768	0.0638425501251	-0.00313955045752	0.0234199153621	0.0612886133101	0.00719313555354	0.0584027456616	0.189689287305	-18.2524467839	13.0519735812
12	1.79506004738	1.59748440308	-0.343426958981	7.65917558353	-4.18259790918	3.20825352769	-0.058374958637	-0.279674219844	-0.267536250275	0.412971541556	-0.0892013362198	-0.0666226976133	0.135448104147	0.433020408647	0.13916131787	0.200802490278	0.0835273620361	0.0150419252676	0.169865386275	0.00881212567652	0.0908105273942	13.3967945189	-29.4535542955	23.2509500231
13	3.75814687518	-0.392859234019	0.723289296999	3.89429055282	0.0507191730617	6.02821669557	-0.587893705303	0.0138288021811	-0.10772701922	-0.599258640555	0.118510573549	0.213564161734	0.312820505588	-0.332348589572	0.469602165032	0.418693942136	0.0312969932801	0.0578865638441	0.356281962018	0.173229362742	0.352188103968	6.65603826349	-41.3844523978	26.7558957197
14	1.63665928419	-0.7397123322	0.169425087975	4.17944470189	-1.95648756809	3.57820637547	0.00554134457968	-0.0023615103362	-0.0282899150877	0.0264812997949	-0.0271069202702	0.0683733815286	0.208358989879	0.107247383803	0.0345061231355	0.0539943802921	-0.00220987255629	0.00592165853787	0.0483252677032	-0.0204574854358	0.0362438917519	12.685818924	-24.0561658758	7.03712731956
15	5.38321553782	-3.1629891163	-3.42738992148	4.89783027161	4.15442572243	5.3941232874	0.0185947535824	-0.163292645212	0.270220472929	0.0718014722447	0.0615450985993	-0.00995772785517	-0.177888168694	-0.103026467815	-0.107379609711	0.0738931770739	0.00394306153094	0.0143096751209	0.0551714136621	0.00913630955366	0.0915684517389	3.41546106723	-4.98722479885	13.9128640302
16	1.7482583138	-0.223310951759	-0.505409527913	2.21434637024	0.251382715178	1.57940263609	0.0458553590009	-0.440064048664	0.230845497904	0.395527453755	0.0622676117688	-0.0986012328874	-0.122670846654	-0.0583227991661	-0.133728445602	0.150101791735	0.0137613863863	0.0112746722881	0.169718056843	-0.0425235085348	0.132595626256	4.40491420462	-10.8991351682	16.9259053853
17	2.30625686482	-1.0533531165	1.64822844534	4.17499162767	-3.80454550917	7.46661146401	0.0121025086454	-0.197088777911	-0.315402380066	0.107379912299	0.119649912259	0.050911984036	0.382877987299	0.239767716441	-0.082761263044	0.0944536923849	0.0512659666609	0.0109597558733	0.121934586239	0.00116832485436	0.104173431171	15.5429518235	-30.2093466758	7.08542595986
18	1.30565875681	0.57705224196	0.935469202829	3.6900640401	-4.7049501611	8.18926944298	0.0946095611829	-0.212492102068	-0.345875047586	0.540720511784	0.00584380644192	0.117905361106	0.349657836678	0.450676272205	-0.0283155531699	0.373744943004	0.147297009568	0.0226664700991	0.2676736611	0.0654200097258	0.229795729877	19.2222959969	-39.0218079292	15.0244846879
19	1.81833094423	-1.51848834238	-1.28280016165	4.51913054329	1.47175000647	1.72240571816	0.113422962266	0.171906877355	0.15003763838	-0.309017890283	-0.0241554595761	-0.130875435398	-0.195837704726	-0.0163725944528	-0.0771389172845	0.0656523108302	-0.015769764442	-0.0301523285548	0.109313996834	0.0140743407888	0.060362210452	11.6773373799	-14.3685166723	-0.0472233580663
20	1.636360892	0.852011734558	0.282691736004	1.53464668035	0.580864183878	1.29754287201	-0.00588092940736	-0.000902328605333	0.0873324795035	-0.0197674615293	-0.0587216100514	0.198644676308	-0.0265331232892	-0.0696109312207	0.0617395360135	0.0566175792328	0.00921692504611	-0.00794973263782	0.0426161821474	0.00441818178523	0.0783138152706	-12.5310214124	21.535362774	-10.6858915899
21	2.5920566953	-1.56817270759	1.98598623825	7.56453344905	-4.6382221207	6.03521569563	-0.0294062394677	0.264240067044	0.291008620081	-0.386891985403	-0.0704506866387	0.18052174865	-0.202650701784	0.191761755129	0.0630865090963	0.178689496089	-0.0333328965497	-0.0155304388841	0.0891731573437	0.00027412764527	0.121644779788	-6.15511504811	32.6107116121	-24.1756127121
22	0.679552943464	1.00079140955	0.318417012871	3.07872161983	0.65707347296	0.666848241614	0.0448622538374	-0.00682593617129	-0.040466457956	0.0813663917444	-0.037050726243	0.140845655046	0.0802354471598	-0.067647096728	-0.015004492736	0.0459061238736	0.00468573284339	0.0126222550716	0.0593845938287	-0.000288206652665	0.0798256277387	-9.36050250193	14.5949608886	-11.1005670369
23	0.805083410953	0.615704315914	-0.0763357071961	1.84479226719	-0.206652017902	0.595869013198	-0.00591717518916	0.0356645204838	-0.0776255368363	-0.0817957972729	0.00984638075435	0.0412101035964	0.0484237206656	-0.0188960814155	-0.0140544962773	0.0670285755106	0.0136187850528	-0.00288062570987	0.0562757400682	-0.00986942602274	0.0808128555543	-5.82096782902	22.1243732498	-9.75301372129
24	2.05533919026	-0.0415724667097	0.112380885711	1.79651420959	-0.507148790453	1.64057921155	-0.00268470497973	0.0685487778303	0.155367032398	0.0252350989016	0.0355031847498	0.261042356987	0.0145791508696	-0.218439739726	-0.0175505222547	0.0599236591306	0.00560609149605	0.00261516055025	0.0929499952093	0.00271799742864	0.0920645177137	12.7847589539	9.83337446462	21.2880393505
25	1.32269581051	0.0659917027992	0.288705843683	3.50048175083	1.24988870235	2.71603018382	0.00507461489854	-0.0612449980247	0.153721025016	0.292254873358	-0.136917126956	0.0481188914041	-0.15519580434	-0.200333419492	0.104656730491	0.112190078356	0.0103948744371	-0.00312297420997	0.0871979962604	0.00366564251267	0.0673440662681	20.0132999754	17.2258175649	30.6881438957
26	5.45787980774	-4.90469360766	5.63000657363	5.08421120885	-4.87664582628	8.4609193096	-0.0243049963247	0.0337258578147	0.28258240544	-0.159211899056	-0.0466277004868	0.105447533422	-0.246664913062	-0.0366535078268	0.0698077556502	0.104008835404	0.0173086583984	-0.0142148577313	0.130222938591	0.0161508356366	0.108514849145	12.1933079544	14.6354871804	5.49888798022
27	2.77943907416	2.81427155179	-2.17226878444	4.57022723689	-1.43482167079	2.02930534403	0.361350092437	0.304985018262	1.59292281596	0.314549418628	0.167492528267	0.0489237994948	-0.533505616362	0.265004627029	-0.452367356307	1.09055881649	-0.187717818144	-0.171606080221	0.593416738073	0.0863998728588	0.990292904525	14.7551122228	24.5095371162	5.05265100328
28	1.60203397798	-0.380944456557	0.198391743481	2.19169562866	-0.503854323267	1.34629124303	-0.0839629952334	-0.0465124829085	0.21114255954	0.298870139815	-0.019263844536	-0.128847718666	-0.0925626193899	0.0467323935208	0.0401651932464	0.10821901049	-0.00700591550212	-0.0168263152364	0.0694190555727	0.00367454050722	0.0863518275175	21.972883037	8.85396858499	28.9096265616
29	2.42096567802	-1.86424223279	1.73675223487	2.92340820984	-1.8883393482	3.91160255463	0.166575786646	0.258806618714	-0.161504441083	-0.260256322393	-0.168925156941	0.14701105103	0.32329530306	0.0721157520045	0.00326315642935	0.11381484856	-0.0107209667177	-0.00039977564465	0.099380666577	-0.0195169614481	0.0809398798407	20.0396023359	0.101068071971	14.1718244902

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'B' and (resid 1 through 21 )
2	X-RAY DIFFRACTION	2	chain 'B' and (resid 22 through 56 )
3	X-RAY DIFFRACTION	3	chain 'B' and (resid 57 through 76 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 77 through 96 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 97 through 111 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 112 through 126 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 127 through 149 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 150 through 162 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 163 through 180 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 1 through 21 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 22 through 56 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 57 through 76 )
13	X-RAY DIFFRACTION	13	chain 'A' and (resid 77 through 83 )
14	X-RAY DIFFRACTION	14	chain 'A' and (resid 84 through 96 )
15	X-RAY DIFFRACTION	15	chain 'A' and (resid 97 through 111 )
16	X-RAY DIFFRACTION	16	chain 'A' and (resid 112 through 137 )
17	X-RAY DIFFRACTION	17	chain 'A' and (resid 138 through 149 )
18	X-RAY DIFFRACTION	18	chain 'A' and (resid 150 through 162 )
19	X-RAY DIFFRACTION	19	chain 'A' and (resid 163 through 180 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 1 through 56 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 57 through 83 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 84 through 111 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 112 through 180 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 1 through 56 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 57 through 96 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 97 through 111 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 112 through 126 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 127 through 162 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 163 through 180 )

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