PDB-6won: Crystal structure of acetoin dehydrogenase YohF from Salmonella t...

ID or keywords:

Entry

Database: PDB / ID: 6won

Title

Crystal structure of acetoin dehydrogenase YohF from Salmonella typhimurium

Components

YohF

Keywords

OXIDOREDUCTASE /

dehydrogenase / acetoin / CSGID /

STRUCTURAL GENOMICS / CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES

Function / homology

Function and homology information

Oxidoreductases /

oxidoreductase activity
Similarity search - Function

Biological species

Salmonella typhimurium (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.13 Å

Authors

Stogios, P.J. / Skarina, T. / Mesa, N. / Endres, M. / Savchenko, A. / Joachimiak, A. / Satchell, K.J.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of acetoin dehydrogenase YohF from Salmonella typhimurium
Authors: Stogios, P.J.

History

Deposition	Apr 25, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 13, 2020	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6won.cif.gz	840.4 KB	Display	PDBx/mmCIF format
PDB format	pdb6won.ent.gz	622.7 KB	Display	PDB format
PDBx/mmJSON format	6won.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/wo/6won ftp://data.pdbj.org/pub/pdb/validation_reports/wo/6won	HTTPS FTP

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Related structure data

Related structure data	6ux3S S: Starting model for refinement
Similar structure data	6oz7-1 6oz7-2 6nrp-d 6tbb-2 4cv1-1 6tbb-1 2qio-d 1x1t-1 3gaf-2 6tbc-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: IDP96708

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#90 - Jun 2007 Fatty Acid Synthase similarity (3) #77 - May 2006 Glucose Oxidase similarity (3) #188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (2) #216 - Dec 2017 Biodegradable Plastic similarity (2)

Deposited unit

A: YohF

B: YohF

C: YohF

D: YohF

E: YohF

F: YohF

G: YohF

H: YohF

hetero molecules

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

1

A: YohF

B: YohF

E: YohF

F: YohF

hetero molecules

defined by author&software
108 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: YohF

H: YohF

hetero molecules

C: YohF

D: YohF

defined by author&software
108 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	72.549, 114.171, 219.342
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

#1: Protein	YohF Mass: 27042.711 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) (bacteria) Strain: LT2 / SGSC1412 / ATCC 700720 / Gene: yohF, STM2171 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): -Magic / References: UniProt: Q8ZNM5, Oxidoreductases
#2: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: SO₄
#3: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: Cl
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1228 / 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: 2.11 Å³/Da / Density % sol: 41.71 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.2 M lithium sulfate monohydrate, 25% (w/v) PEG3350, 0.1 M bis-Tris pH 6.5, cryoprotectant: paratone

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Data collection

Diffraction	Mean temperature: 298 K / Serial crystal experiment: N
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Dec 11, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2.12→30 Å / Num. obs: 103094 / % possible obs: 100 % / Redundancy: 5.8 % / B_iso Wilson estimate: 28.58 Å² / R_merge(I) obs: 0.061 / R_pim(I) all: 0.039 / Net I/σ(I): 17.35
Reflection shell	Resolution: 2.12→2.16 Å / R_merge(I) obs: 0.55 / Mean I/σ(I) obs: 2.05 / Num. unique obs: 5055 / CC_1/2: 0.865 / R_pim(I) all: 0.244 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
PHENIX	1.15_3448	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6UX3

6ux3

Resolution: 2.13→29.49 Å / SU ML: 0.194 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 20.3491

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2066	1883	1.92 %	RANDOM
R_work	0.1601	-	-	-
obs	0.161	98156	95.04 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso mean: 36.96 Å²

Refinement step

Cycle: LAST / Resolution: 2.13→29.49 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14450	0	11	1228	15689

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0066	14734
X-RAY DIFFRACTION	f_angle_d	0.7953	20011
X-RAY DIFFRACTION	f_chiral_restr	0.0597	2330
X-RAY DIFFRACTION	f_plane_restr	0.0058	2603
X-RAY DIFFRACTION	f_dihedral_angle_d	17.4255	5217

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 (%)
2.13-2.18	0.246	126	0.1895	6547	X-RAY DIFFRACTION	85.17
2.18-2.25	0.2382	132	0.1905	6938	X-RAY DIFFRACTION	90.1
2.25-2.32	0.2838	138	0.1808	7093	X-RAY DIFFRACTION	91.95
2.32-2.4	0.2693	134	0.1777	7147	X-RAY DIFFRACTION	92.63
2.4-2.5	0.2225	144	0.1771	7213	X-RAY DIFFRACTION	93.17
2.5-2.61	0.2471	140	0.1756	7293	X-RAY DIFFRACTION	94.53
2.61-2.75	0.2461	146	0.1815	7397	X-RAY DIFFRACTION	95.72
2.75-2.92	0.2191	148	0.1773	7520	X-RAY DIFFRACTION	96.57
2.92-3.15	0.2234	152	0.1726	7596	X-RAY DIFFRACTION	97.82
3.15-3.46	0.1999	152	0.1619	7716	X-RAY DIFFRACTION	98.72
3.46-3.96	0.1836	153	0.1433	7781	X-RAY DIFFRACTION	99.45
3.96-4.99	0.1636	156	0.128	7889	X-RAY DIFFRACTION	99.65
4.99-29.49	0.1894	162	0.1544	8143	X-RAY DIFFRACTION	99.43

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	6.36312417429	0.213929571715	1.26456221424	7.91532240954	-0.301846844937	6.48776710119	-0.103448460342	0.241784940041	-0.0609728557054	-0.545270449418	-0.0195289008534	0.578290405377	-0.14621184982	-0.300596765455	0.0734959573887	0.195262956444	0.0158661786525	-0.0413205054712	0.182445869347	-0.0481681821297	0.266389239121	-4.98097016886	69.6227001961	117.37035554
2	1.75790989549	0.193112120428	-0.0217936055634	1.37935249607	0.139538318833	0.423298791227	0.0132912935371	0.109703045783	0.143755183587	0.0499018481281	-0.059323508936	0.153919533811	-0.0877154844289	-0.0403440231961	0.0414036760565	0.244689104077	0.020933103277	-0.0289533001609	0.220123458104	-0.0164654971013	0.22524502658	9.98816638736	73.4490873981	124.855226374
3	2.26918560061	-0.960982947279	-1.76402195989	2.89304973354	2.43396357334	2.47755644285	0.158675652928	0.460740013542	0.056021032841	-0.471083148269	0.188194791391	0.180870362777	-0.429680109553	-0.553370675111	-0.294910460754	0.291040374907	-0.0475175169171	-0.0517035251281	0.265307328913	-0.00923766853509	0.230843438587	9.31515490097	61.8412125275	115.485157855
4	1.69818317999	0.0252271697412	-1.30353421995	2.27924101471	0.205439372474	4.28838181718	0.0390249672285	0.204606571996	-0.0594521881634	-0.0960890475965	-0.0485184997688	-0.032344520311	-0.0121239938798	0.104656546264	0.0136152223713	0.194378460626	-0.000659799932977	-0.0415565959453	0.215710247307	-0.0508208771069	0.217947978832	12.6376566206	56.7505773173	115.086950485
5	4.78670313083	-0.988451315619	1.4159459042	4.7221376915	-0.271462868662	3.39807627953	-0.0327345928656	-0.17332621987	0.265766498522	0.246170685991	0.0322994308963	-0.135531492518	-0.167265917513	0.0630890274745	0.00180174210519	0.20719454447	-0.025790147376	0.00937773579552	0.16909359239	-0.0524701983819	0.251112851233	45.4447948858	83.151322926	130.288576345
6	1.20838606319	0.00871934531572	0.130990384325	0.923184919507	0.149466186297	0.0740342134207	0.0372409412821	-0.0630607122035	0.0749337533321	0.124871658181	-0.0059320459624	-0.075998137704	-0.0197911149212	0.0229299459839	-0.0283896189409	0.225534111533	-0.00340112846259	-0.0255835399619	0.194397724736	-0.0288716736944	0.197549660072	32.1920323927	72.0445030163	129.146719329
7	2.76104301216	0.337717649722	-2.1011568264	2.82580188445	-0.853241251763	3.61520654838	0.0497901113712	-0.20714018509	-0.0514004499641	0.224895656841	-0.0636011892548	-0.00878465029648	-0.0279952585673	0.0347221831798	0.138399426827	0.20220201785	-0.00436951925776	-0.0615867038227	0.203573762788	-0.0321074968414	0.241057202746	34.5014810109	58.4133111859	129.961069676
8	3.69925116325	0.103607975844	-1.36037507655	4.36868448072	0.679338349129	3.24395109671	-0.083634189358	0.0465210912614	-0.265786933117	0.0380058921986	-0.0888681573114	0.266138859151	0.228254267177	-0.157738325968	0.170268968426	0.252065589449	-0.0172978538179	-0.0403669400307	0.233884796953	-0.0805403436502	0.308706072548	3.28505310855	97.0734962353	137.258955835
9	1.33919840053	-0.182162413298	0.283578843004	1.22367203367	0.536416096541	0.84763547388	-0.0139073920362	-0.0702387293084	-0.0933552112912	0.023965885781	-0.0119109401215	0.116382870022	0.13392305386	-0.0296712617458	-0.00139615048856	0.230527532743	-0.0332555276978	0.0176513876968	0.173776581749	-0.00273606593873	0.204354056607	18.4160869802	105.044395249	142.618162027
10	2.24476474739	0.438156756967	-0.483197952959	2.83095549149	-0.0450762939089	0.596709985066	0.210467337169	-0.403951812639	-0.0524241525501	0.318605020973	-0.176019828493	0.202978508182	0.151858418895	0.00980201988078	-0.00437553990259	0.290197711116	-0.0579573055352	0.0556641515809	0.292631136352	-0.076359126516	0.213902142425	11.1028295924	109.885859648	155.930007416
11	6.05233037439	0.869666636014	0.426179942218	5.14828955566	0.659258435746	5.0121367839	0.0503175492957	0.155799278369	0.403761169986	-0.553002913432	0.162925688071	-0.864060951201	-0.320544027304	0.437496598702	-0.202805892501	0.28007543674	-0.0133161507944	0.0953599845712	0.217546578096	-0.0659309573341	0.414500952513	53.6084561254	115.847810008	138.69438935
12	4.6064602983	-0.498302674532	-0.397052589002	1.9695126703	0.267385133077	3.13728805114	-8.60507449796E-5	0.265228506259	-0.189995294511	-0.198246181371	0.111034300357	-0.472320528782	0.191458525926	0.215535355641	-0.111335591586	0.23799923814	0.00873728334223	0.0600295137696	0.201588880909	-0.0527133007642	0.33059298457	50.3502885529	104.39040271	139.527631509
13	7.72403846086	-0.892559991208	2.90875276018	1.6790813285	0.174976532613	3.87374777341	0.0436419592327	0.438918460762	0.203131247001	-0.3483059037	-0.097413143278	-0.111172669521	0.0647512365041	0.196883884335	0.0652082793267	0.290806439345	-0.0143915235851	0.0378184151518	0.261514930914	-0.0194319854555	0.227796759839	28.3002122872	109.35446245	130.645034105
14	3.63321943779	-1.72861422891	1.25847231695	3.02881564755	-0.756452211216	2.01164890551	-0.0669527364003	-0.0740494499309	-0.0992550437316	0.0633457957358	0.0646847036158	-0.160287920999	0.0260422293858	0.0637086468292	0.0122076210259	0.219630062446	-0.0275354561558	0.0144798766833	0.191877046833	-0.0239380325887	0.210689705477	36.5189334296	108.483746837	146.411055614
15	1.94653127026	-2.1585419938	2.1782919989	4.00847330705	-5.27215451086	7.48144018458	-0.153234943832	0.153944845442	0.253573757845	-0.00278534238151	-0.190311360748	-0.458896577779	-0.0520237133188	0.144856149345	0.546181234608	0.269324343798	-0.0144566367168	-0.0249048187869	0.228846140899	-0.0600488056424	0.252021405016	39.9401276513	122.354593471	143.735908239
16	1.99168081473	-0.538233156396	-0.351210319907	5.6703362958	-1.99727817686	1.55155213745	0.0294847405759	0.0716551920939	0.0882360783701	-0.248344067594	-0.0287441336819	-0.297097315845	0.228980455706	0.032956466981	0.00994083321141	0.222810048347	-0.0100058228402	-0.00517147396423	0.200884548862	-0.069895945623	0.174512873933	40.0873697851	124.876496054	147.467557323
17	6.86831466157	-0.865772232033	0.0239491311066	5.82330278976	-0.119826046562	6.0437808385	0.0745481968117	0.133088588705	0.3356083557	-0.157582046435	-0.333017587471	0.37014450627	-0.361312912446	-0.564473954281	0.250600409355	0.247603237246	-0.0289025318526	-0.0465444929227	0.270063876518	-0.0392895562115	0.213347701489	27.115385363	128.563055095	145.01326956
18	5.14032782193	-0.140716110669	-0.0310152156688	3.43793329656	-3.00645628008	2.65091410186	-0.366546692248	0.371525943096	-0.147658501035	-0.36100431805	0.121555441291	-1.19000226163	0.071034924393	0.109020344731	0.18302536276	0.237826953182	-0.00999775859524	0.011768932041	0.272790062412	-0.114934455522	0.636010505839	57.0323490469	45.348187173	120.865727678
19	6.97706868529	1.77191881688	-1.56215723983	1.00704871694	-1.14399959674	1.34543756493	-0.0580067387624	0.596651927224	-0.610208272985	0.107600034897	0.123893547277	-1.26224581479	0.132152019332	0.0784513253596	-0.0721827921741	0.260162914933	0.0464946369989	0.00753555091926	0.26252389738	-0.0691112901798	0.741221571324	52.3716617794	35.4365737134	123.148132526
20	2.38899694047	0.16147841651	1.72001036535	1.92368659886	0.469115028817	2.22484214905	0.14465436293	0.241779173826	-0.400292068463	0.131359825075	-0.0404907632537	-0.258891925147	0.243220924931	0.110091784443	-0.128753808609	0.267620860769	0.0487338215025	-0.030619669395	0.274012408878	-0.0756153032127	0.43037643772	42.0020902339	37.2528357635	124.093229146
21	1.62254786537	-0.375002490034	0.29082725198	1.4932705749	-0.939334061736	1.43214729283	0.071477765451	0.476329291949	-0.107882623408	-0.00678278740761	0.023515252023	-0.0799598816642	0.112620279624	0.360923308215	-0.169714867344	0.213660170489	0.0326720085151	-0.0260913458002	0.212310926645	-0.0872179593842	0.201563785637	37.5381055612	48.9148989936	121.530591657
22	3.48292210244	0.602549503268	1.6590662613	3.01892867611	1.37924612242	2.71686201707	-0.0467665736528	0.166623958797	-0.218257520496	0.057524327776	0.0778002177289	0.0254423492643	-0.170684525051	0.00796122164836	-0.0739253696935	0.213523350605	0.021149359482	-0.0253666594385	0.180425204645	-0.0210180967212	0.268332887346	34.395743343	45.4229204929	128.327891114
23	3.51713560645	-0.00353642234531	-0.00671200268726	6.32082476391	-4.85325183841	5.12128580999	-0.153287585899	0.614653108849	-0.00293355561374	-0.4849167137	0.0867811928281	-0.371441827211	0.0647669714189	-0.245814340075	0.057928602649	0.244150471048	-0.0220734079866	0.0200097345315	0.224888721314	-0.0984011876014	0.299162836367	42.8741073122	54.5252686678	117.891054089
24	2.29286049234	-1.65865682862	-1.10577641746	4.18358685291	-0.944900135882	3.93422026009	0.148706355786	0.182666210573	-0.164766278345	-0.201109116916	0.0440412382699	-0.246372219108	0.309606190826	0.303864839006	-0.199102309854	0.203891927538	-0.0256171173195	-0.00871072492099	0.155312452424	-0.0467338775035	0.270780548756	45.1393288738	58.7720747501	116.144887813
25	1.98149313041	1.33698056564	0.856091677495	2.46599818374	0.76826746412	4.89370212518	-0.0570944488734	0.124097472153	-0.0441898728	0.0260554255825	0.0321227077868	0.104871502348	-0.188070252072	-0.224588621744	0.0385794063222	0.186683371648	0.0415936454099	-0.00223867780594	0.22164254388	-0.0683244602295	0.27148450355	36.174752949	59.5610190839	121.386182213
26	5.86525892809	0.155277039172	0.0252881311862	7.20895897956	-2.11739409048	5.52590882301	0.112651226884	-0.16441493212	-0.19833794011	0.0629655516807	0.0610021776583	-0.0451777235489	0.362972601701	-0.187275072742	-0.175610689035	0.290475669047	-0.02995843759	-0.0718710823135	0.147072537152	-0.0589286408447	0.313318140834	4.40980054233	34.3488317474	121.419996366
27	4.92095657031	-1.05520000297	-1.90675599713	4.11627802232	0.285899528787	1.7428038296	-0.105679853131	0.134450613588	-0.78553601632	0.18905719526	-0.0788272437743	0.00550830737519	0.312207305626	-0.0789686775577	0.175968922452	0.355670086006	-0.0624334286057	-0.0903465892543	0.221733017663	-0.0747533042391	0.413890919408	7.24046925537	28.1767857502	118.779851715
28	5.22143269052	-1.11315279132	4.84774380874	0.859847115507	-0.779742919157	4.99420555101	0.241887537535	0.0456766889626	-0.455510817004	0.0342914490198	0.00298342934172	0.022685457784	0.285240094503	-0.0086676848745	-0.263521971101	0.244231666487	-0.0279053010733	-0.0377622581232	0.17418519249	-0.0369860266828	0.327395983513	23.8824707031	33.9691763416	122.762780843
29	1.4973027492	-0.20105948684	0.607296073551	2.21438041649	0.511905454724	4.74797046063	0.0907424238811	0.137197907744	-0.0861729273887	0.0146554047049	-0.112577682595	0.071190872337	0.210499905196	-0.0925044991869	0.0108138322005	0.226557919237	-0.0157734271205	-0.028579370112	0.192018973037	-0.0616779690863	0.247712804873	18.2853994827	44.382395332	122.285666233
30	3.155202368	0.604601400616	-0.723551439931	4.70461558859	-0.84818256108	1.45323313895	0.153601365477	-0.130175726683	-0.18859166551	0.339721359867	-0.0986787262479	0.325631047265	0.421218588537	-0.0661280656829	-0.0497593022462	0.210430196117	0.00475643515304	0.00634723933309	0.149012559823	-0.0348009758957	0.210965414926	8.51298904503	48.7423752639	132.132429634
31	4.77807255879	0.108650109448	1.97098416132	3.1219573806	-0.745018794217	2.86858718352	0.0822241734929	-0.291930039189	-0.0949269557014	0.272160296506	-0.0173526404726	-0.211489924975	0.125358962977	-0.137774091237	-0.0492380644219	0.176570600139	0.0111895307722	-0.00862390653827	0.136614352195	-0.0294557946424	0.234573728064	15.216767304	54.2001438836	126.994276613
32	4.06056935603	0.129074774246	0.997580919036	3.09491482348	-0.844518447334	3.10296173343	0.0902855491834	0.559687235828	0.222411486678	-0.524846685687	0.0848792054166	0.205789632639	0.114117944183	-0.307312010334	-0.208012788803	0.362128813981	0.0187480822724	-0.0273077460531	0.362733203381	0.139815623139	0.269230131296	28.1345107526	80.4355223992	158.15631338
33	3.51169943979	-1.28174929374	-0.98351530054	1.06674879997	-0.334690091354	0.950146257885	0.140820304205	0.741226283979	0.371426798381	-0.340772149179	-0.278089577447	-0.186252907495	0.092538039399	0.0260938271685	0.118419982447	0.385619577934	0.0609719821434	-0.00560186883939	0.489941148142	0.167233589046	0.324924307387	44.3888267006	79.216109821	158.18267735
34	2.06735678297	-1.16642796307	-0.0140529956624	2.10830645271	0.192738604666	1.04858864246	0.0619291672428	0.349062920768	0.364228862463	-0.207367047287	-0.139981741183	-0.188358773688	-0.158631801793	0.115761281563	0.0635936486633	0.251087949437	-0.00713522630374	-0.019621682008	0.269913718906	0.108578797202	0.240304070198	43.4662355728	77.3368181984	168.895254124
35	0.0981771324267	0.228592061887	-0.0349696547551	7.45365131256	3.78786522694	7.14121067956	-0.0784425256027	0.235673384222	0.107689052002	-0.316757502374	-0.159724263752	0.320513939866	0.109479973031	-0.509798801448	0.371668977086	0.137770868162	0.0020172833903	-0.00241862037197	0.348352640576	0.0312737315817	0.254759917922	33.8364832199	69.7578443352	162.583667112
36	6.22253824043	3.23897614838	-4.28365904824	7.45184516222	3.22981824427	8.15398238685	0.269988913601	0.945622983865	0.246281987594	-1.03930616989	-0.192956116019	0.687427092579	0.154496870502	-0.484264570479	-0.137770254542	0.456133031025	0.00341213059849	-0.104034218671	0.403316528514	0.0063327018744	0.223645516086	31.2578866344	54.323559807	158.074427637
37	1.07302876366	-0.260383000464	-0.444037215707	2.841597784	0.811189166626	2.12518616741	0.137787457526	0.0416261919385	0.0408598839305	-0.145056437804	-0.124408597938	0.232886223588	-0.15722798303	-0.295333717997	-0.0392107377497	0.248824461053	-0.0041644742905	-0.011392628643	0.237101886023	0.0627233179185	0.2294806203	31.21161345	70.7462717824	173.683649422
38	6.86556322868	-2.15579680268	0.518037558723	1.5166471155	-0.937148617969	4.88348598057	0.154432949752	0.543503028742	-0.734470115131	-0.591924535432	-0.0344515749919	0.176050751394	0.398220649195	0.220295359925	-0.110473803484	0.304061922026	-0.00545723033633	-0.0154746921564	0.315437264905	0.00838984851885	0.222481244021	42.2023039874	53.1334195377	167.24038065
39	3.65050797389	-0.396215015174	1.23923733279	0.0787307848092	-0.469739796458	3.95611011578	-0.375637860386	0.443518057199	0.53380067119	0.00989863615683	-0.633620337611	-0.866395764431	-0.373646605981	1.21201784752	0.0885205426224	0.282548606363	-0.0100885013487	0.0958389659429	0.865557254347	0.517547207019	0.793468982731	79.6546973301	72.6997943836	167.125859167
40	2.09377583559	-0.884229852599	-0.257414833236	2.34060472083	-0.46242999488	1.58267473182	0.0398608590494	0.436788020891	0.457254605781	-0.34344261017	-0.293960293054	-0.559890735397	0.010890648013	0.333952563955	0.0429130324258	0.253817223385	0.0187118622024	0.0774736418419	0.432402871686	0.206458231669	0.380030821331	63.796127824	71.4167757828	165.896163722
41	2.16579604845	-0.448098529381	-0.0205775651703	3.6260656606	0.270455308625	2.93317529142	-0.0422604245341	0.0390307237868	0.173617671016	0.0285857377736	-0.17796003828	-0.231189833799	-0.0609546136563	0.303435332225	0.189157395347	0.172787104811	0.00334173460369	-0.0145542009068	0.214067594058	0.106705890126	0.256786693177	63.8201765013	64.3983680482	181.467720085

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 50 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 51 through 174 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 175 through 202 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 203 through 250 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid -1 through 86 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 87 through 225 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 226 through 252 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid -1 through 86 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 87 through 203 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 204 through 252 )
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 2 through 50 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 51 through 86 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 87 through 112 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 113 through 174 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 175 through 200 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 201 through 235 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 236 through 250 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 2 through 50 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 51 through 65 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 66 through 129 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 130 through 150 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 151 through 174 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 175 through 203 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 204 through 225 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 226 through 250 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 1 through 36 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 37 through 86 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 87 through 129 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 130 through 202 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 203 through 224 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 225 through 252 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 1 through 65 )
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 66 through 112 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 113 through 174 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 175 through 193 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 194 through 213 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 214 through 235 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 236 through 253 )
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 1 through 65 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 66 through 203 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 204 through 251 )

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