PDB-5bka: 2.1 Angstrom structure of ActVI-ORFA from Streptomyces Coelicolor

ID or keywords:

Entry

Database: PDB / ID: 5bka

Title

2.1 Angstrom structure of ActVI-ORFA from Streptomyces Coelicolor

Components

Hydroxylacyl-CoA dehydrogenase

Keywords

OXIDOREDUCTASE / actinorhodin / benzoisochromaquinone

Function / homology

SnoaL-like domain / SnoaL-like domain / NTF2-like domain superfamily / Hydroxylacyl-CoA dehydrogenase

Function and homology information

Biological species

Streptomyces coelicolor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.11 Å

Authors

Vuksanovic, N. / Silvaggi, N.R.

Citation

Journal: Acta Crystallogr.,Sect.F / Year: 2020
Title: Structural characterization of three noncanonical NTF2-like superfamily proteins: implications for polyketide biosynthesis.
Authors: Vuksanovic, N. / Zhu, X. / Serrano, D.A. / Siitonen, V. / Metsa-Ketela, M. / Melancon 3rd, C.E. / Silvaggi, N.R.

History

Deposition	Jun 2, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 3, 2020	Provider: repository / Type: Initial release
Revision 1.1	Jun 17, 2020	Group: Database references / Structure summary / Category: audit_author / citation_author / Item: _audit_author.name
Revision 1.2	Sep 2, 2020	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5bka.cif.gz	382.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5bka_validation.pdf.gz	472.8 KB	Display	wwPDB validaton report
Full document	5bka_full_validation.pdf.gz	486.6 KB	Display
Data in XML	5bka_validation.xml.gz	31.9 KB	Display
Data in CIF	5bka_validation.cif.gz	44.8 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/bk/5bka ftp://data.pdbj.org/pub/pdb/validation_reports/bk/5bka	HTTPS FTP

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Related structure data

Related structure data	6p77C 6p7lC 6vw4C C: citing same article (ref.)
Similar structure data	4apz-4 3qmn-3 5b25-2 3k21-1 6fg5-1 3sl8-1 4zyr-1 3sl4-1 3o56-d 6ki1-2 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 - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#44 - Aug 2003 Calmodulin similarity (1)

Deposited unit

A: Hydroxylacyl-CoA dehydrogenase

B: Hydroxylacyl-CoA dehydrogenase

C: Hydroxylacyl-CoA dehydrogenase

D: Hydroxylacyl-CoA dehydrogenase

E: Hydroxylacyl-CoA dehydrogenase

F: Hydroxylacyl-CoA dehydrogenase

97.8 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Hydroxylacyl-CoA dehydrogenase

B: Hydroxylacyl-CoA dehydrogenase

C: Hydroxylacyl-CoA dehydrogenase

defined by author&software
48.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Hydroxylacyl-CoA dehydrogenase

E: Hydroxylacyl-CoA dehydrogenase

F: Hydroxylacyl-CoA dehydrogenase

defined by author&software
48.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	82.266, 52.916, 98.931
Angle α, β, γ (deg.)	90.000, 104.330, 90.000
Int Tables number	3
Space group name H-M	P121
Space group name Hall	P2y

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	9 - 20
1	2	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	23 - 37
1	3	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	41 - 42
1	4	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	51 - 62
1	5	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	73 - 85
1	6	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	93 - 123
1	7	1	(chain 'A' and (resid 9 through 23 or (resid 24...	A	131 - 142
2	1	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	9 - 20
2	2	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	23 - 37
2	3	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	41 - 42
2	4	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	51 - 62
2	5	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	73 - 85
2	6	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	93 - 123
2	7	1	(chain 'B' and (resid 9 through 12 or (resid 13...	B	131 - 142
3	1	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	9 - 20
3	2	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	23 - 37
3	3	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	41 - 42
3	4	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	51 - 62
3	5	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	73 - 85
3	6	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	93 - 123
3	7	1	(chain 'C' and (resid 9 through 12 or (resid 13...	C	131 - 142
4	1	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	9 - 20
4	2	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	23 - 37
4	3	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	41 - 42
4	4	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	51 - 62
4	5	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	73 - 85
4	6	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	93 - 123
4	7	1	(chain 'D' and (resid 9 through 12 or (resid 13...	D	131 - 142
5	1	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	9 - 20
5	2	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	23 - 37
5	3	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	41 - 42
5	4	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	51 - 62
5	5	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	73 - 85
5	6	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	93 - 123
5	7	1	(chain 'F' and (resid 9 through 12 or (resid 13...	F	131 - 142

#1: Protein	Hydroxylacyl-CoA dehydrogenase Mass: 16292.017 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145) (bacteria) Strain: ATCC BAA-471 / A3(2) / M145 / Gene: SCO5071 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q7AKI2
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 331 / 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: 2.33 Å³/Da / Density % sol: 47.22 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 4.5 / Details: 20% PEG 3350, 0.1 M Sodium Citrate pH 4.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 0.97934 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 22, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97934 Å / Relative weight: 1
Reflection	Resolution: 2.11→34.94 Å / Num. obs: 47829 / % possible obs: 95.91 % / Redundancy: 3.3 % / B_iso Wilson estimate: 25.51 Å² / R_rim(I) all: 0.096 / Net I/σ(I): 8.31
Reflection shell	Resolution: 2.11→2.185 Å / Num. unique obs: 3240 / R_rim(I) all: 0.84

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Processing

Software

Name	Version	Classification
PHENIX	1.16_3549	refinement
PHENIX	1.16_3549	refinement
HKL-3000		data reduction
HKL-3000		data scaling
SHELXD		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.11→34.91 Å / SU ML: 0.251 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.9619
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2467	2168	4.72 %	RANDOM
R_work	0.2243	43768	-	-
obs	0.2254	45936	95.83 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 39.08 Å²

Refinement step

Cycle: LAST / Resolution: 2.11→34.91 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5999	0	0	331	6330

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0049	6159
X-RAY DIFFRACTION	f_angle_d	0.8118	8354
X-RAY DIFFRACTION	f_chiral_restr	0.0524	933
X-RAY DIFFRACTION	f_plane_restr	0.0044	1073
X-RAY DIFFRACTION	f_dihedral_angle_d	6.2437	3733

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 (%)
2.11-2.16	0.3352	83	0.2844	1788	X-RAY DIFFRACTION	59.45
2.16-2.21	0.2786	139	0.2786	2648	X-RAY DIFFRACTION	88.17
2.21-2.27	0.3175	141	0.2611	2879	X-RAY DIFFRACTION	95.42
2.27-2.34	0.3083	142	0.2531	2996	X-RAY DIFFRACTION	98.74
2.34-2.41	0.287	157	0.2519	3011	X-RAY DIFFRACTION	99.53
2.41-2.5	0.2439	141	0.2396	3022	X-RAY DIFFRACTION	99.72
2.5-2.6	0.2591	151	0.2427	3004	X-RAY DIFFRACTION	99.87
2.6-2.72	0.2543	154	0.2339	3008	X-RAY DIFFRACTION	99.65
2.72-2.86	0.2563	150	0.2254	3044	X-RAY DIFFRACTION	99.69
2.86-3.04	0.2899	152	0.2226	3043	X-RAY DIFFRACTION	99.84
3.04-3.28	0.242	150	0.2139	3032	X-RAY DIFFRACTION	99.56
3.28-3.61	0.2393	147	0.2018	3042	X-RAY DIFFRACTION	99.47
3.61-4.13	0.2162	156	0.1961	3074	X-RAY DIFFRACTION	99.97
4.13-5.2	0.189	171	0.1845	3046	X-RAY DIFFRACTION	99.72
5.2-34.91	0.2639	134	0.2604	3131	X-RAY DIFFRACTION	98.08

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	9.1887612653	-2.04093045986	4.45458097809	2.93320569217	-1.11939093279	2.16584867196	0.0484955988893	-0.0107423910368	-0.163612050478	0.00372480578992	-0.150914539527	0.194137244634	0.0015983291638	-0.236811860242	0.106361734488	0.403511103839	-0.271566488668	-0.0199198971626	1.18612257336	-0.109489835088	0.50332463846	66.1179618033	-8.5483793272	68.0385471963
2	0.5463009665	0.434664025083	0.422242505094	0.391270401477	0.3334971281	1.43715111452	-0.086863990072	-0.186210439655	0.148053983804	0.0813457643787	0.0211890614724	-0.0524271138461	-0.338077851996	0.233051577599	0.0232418708549	0.726418187035	-0.304503400736	0.257237070524	0.734054124178	-0.526753521568	-0.031381004478	46.9139593372	-3.69971370315	70.3164254164
3	1.63738540692	-0.771771399063	0.810774959597	0.492466369204	-0.457055442726	0.444983294141	-0.318752100629	-0.647360015572	0.632042243017	0.207621703109	0.12216679448	0.278826799349	-0.668867150584	-0.190901757424	0.215214044565	0.745621719274	0.0851232541604	0.340151241914	0.138685570139	-0.252516923499	0.50379258719	34.3418802328	2.72684778402	67.9540312231
4	0.630181118467	0.129367032045	0.166606655847	1.49242024884	0.269278172075	0.464399457948	0.0499723347436	0.152418098818	0.260145871763	-0.147937867749	0.115273349155	-0.118464683548	-0.343750126243	0.172514155917	-0.110695562721	1.38755537641	-0.487508222042	0.340419127571	0.213617432276	-0.516873706169	0.886169074888	42.4208464278	11.4424791375	65.7937733299
5	4.74336748123	2.2944340024	1.8568112497	3.31983376704	-0.616855243048	2.87476192584	0.155084122036	0.119710172108	0.685436091076	-0.179589929059	0.12103108598	0.103301207959	-0.842919394373	-0.211251114854	-0.255910167702	0.525249944281	-0.0015463279259	0.0912037190987	0.154848106993	-0.0255856663338	0.249794444398	35.1101520585	-2.69929094001	61.8880214347
6	0.846856809892	-0.0540080652491	-0.601581832002	2.66166933388	0.058079983912	3.31421532973	0.238373968677	-0.158951741951	0.251115516915	0.0745440872657	0.483160579231	0.0638239937708	-0.735392130597	0.494409189859	-0.465733002325	0.385409952973	-0.104968787106	0.0867208688047	0.174585920583	-0.0622612691156	0.205898314456	40.2960065563	-5.42854370113	58.6216332694
7	1.233225882	0.400997804491	1.4104896995	1.5786252478	1.16661028412	3.15894475015	0.13710365313	-0.283142816056	0.621375991706	0.196913060608	-0.0623579576331	-0.244243646075	-0.719237803887	0.491923836089	-0.000227795675048	0.79872333086	-0.764871746189	0.130962264073	0.236309146858	-0.517899310245	0.380527931384	48.5585268088	2.65794507797	57.3256882589
8	2.41732879692	0.610304976998	-0.856074621424	2.68658417241	-0.733608811902	2.68687278305	-0.0380169260155	-0.708960947675	-0.54132363024	0.00712181376277	0.169434722806	0.21443053374	0.306491450995	0.0795040351098	-0.147277981927	0.402031180933	0.185938423165	0.0758612371922	0.494082780939	0.247995666015	0.470776425623	38.3073619052	-23.361638263	73.9805395215
9	2.43569283204	-2.20281481217	2.18312455277	5.11689231336	-3.3423887261	3.4460203823	-0.0719760289964	0.388280003836	0.251318681704	-0.705232203816	-0.188290674372	-0.10877302061	-0.150085229702	0.212845767578	0.248021357565	0.694941718094	0.125596852634	0.0895447666268	0.522592503697	0.259680212694	0.544557850841	23.0987474551	-21.5651110539	75.9860136302
10	4.21178427965	2.14212986999	3.17688833412	2.42836224871	3.96899975343	6.5218915476	-0.203734607484	0.442347244657	0.187445882743	-0.464591724171	0.139406999229	0.401563989081	-0.166601475844	-0.214775559944	-0.00143725208811	0.570528828347	-0.00995776639514	0.121472539151	0.435349708666	0.255889187279	0.758886150808	26.5503797801	-29.6079889079	70.7282219597
11	4.72055381265	-0.301783410387	-0.29309300108	6.69952384055	1.92903670712	7.05427355689	0.0575432741565	0.00291892913079	-0.670782181166	-0.0468015702186	0.0682538758236	0.747454104543	0.792142637084	-0.427321897719	-0.117644385688	0.361094355977	0.0570688814323	-0.0257984929258	0.153719902713	0.128614610075	0.466859987031	34.6988846101	-22.3843913709	60.6467722536
12	2.36388759879	-0.0374239414135	0.227791011621	1.58490978413	-0.779878069593	3.50441839246	0.0112393840854	-0.636485934623	-0.444816129156	0.285842250928	0.362409471097	0.240010186837	-0.202103866939	-0.00557723248118	-0.350568130495	0.28971841695	0.0934842941506	0.0906309555845	0.340129206436	0.147253253104	0.354185205355	35.4178816059	-15.7243684341	71.040621757
13	3.05511087533	0.671812788046	-0.777995176962	1.02511024684	0.0204732016686	2.53899140326	0.0418097317145	-0.0875377130794	-0.481805770619	-0.107199724398	0.121951103127	-0.256058377033	0.27896329662	0.714451408858	-0.0200532344721	0.258009081435	-0.0533854175719	0.0506986688191	0.964455025244	-0.280331823074	0.372900231485	57.9420786645	-17.3846722029	56.3182885952
14	4.22565768323	0.101012921791	-0.704029468491	3.36662205377	-0.67963843092	2.35644131614	0.0865558696689	0.155220442883	-0.1016703407	-0.202817982168	0.023311887949	0.244179120923	-0.056014786054	-0.3719138165	-0.0815763846084	0.4706853612	0.199647076563	0.0548172158457	1.25529383209	-0.344119568777	0.655618304021	57.8381959304	-24.9989251893	45.1814693895
15	2.90452093392	-2.95377254189	-0.36921468515	6.05982063168	2.77989255602	1.94064437386	0.23822869757	0.0355101927893	-0.0826993051091	0.0371425303914	-0.0224149109965	-0.238673556569	0.106628829169	0.289998964418	-0.181732800074	0.75436912646	0.0376592908448	0.0991370036597	0.944127422685	-0.156220988225	0.478105994507	49.3881081988	-12.3424268509	38.6435814436
16	3.59121967801	-0.347688105525	1.09819767492	4.99447186659	-1.99614638161	5.94423621633	0.10906630007	0.142205552355	-0.414928897567	-0.358270517107	0.139292727253	-0.13014415904	0.104234439449	0.848141067588	-0.156359200791	0.173638513132	-0.00407682351981	0.0467332814673	0.244446184691	-0.114948336715	0.232470441988	44.9239349724	-15.3280908335	54.2833360549
17	7.6629648547	1.69926934248	1.49210249304	1.79949785508	0.00688241406784	1.88631232088	-0.0330590466821	-0.435869582815	-0.401206247144	0.0409831561419	0.0577929871429	-0.104823513126	0.200072226883	0.911568887743	-0.000682924697854	0.294574858151	0.205496220125	0.0466778342442	0.814814081225	-0.226488613771	0.607489575776	54.8016130036	-24.5158948725	57.8358772661
18	2.41667043804	0.220745834659	-0.189295268777	4.73153322711	-0.0223923933485	1.66577906393	0.00454220493907	0.161334662278	-0.528034564084	-0.467549178025	-0.0214609892903	0.131000269957	0.583902561572	-0.233353318364	-0.0365642294289	0.269967467848	-0.0987494262483	-0.00476470837986	0.202675154777	-0.0846986871598	0.352278247864	-6.47318478248	-8.28866123175	81.8859439036
19	6.10638541157	1.3119608783	-2.24016983292	0.649645239702	-1.34042283047	2.82557369622	-0.124350135083	0.228727381855	-0.301390022988	-0.162774616414	0.189656893595	-0.679507009635	0.0592693605728	0.320448778287	-0.0541436300783	0.733086474116	-0.096175555261	0.0602930833931	0.343858067386	-0.124047083733	0.795034013412	3.55322932316	-18.876010711	80.2926402622
20	1.04334853062	1.97798964346	2.06309336463	5.18210965555	5.2083967577	5.28843293215	-0.0206944225399	-0.182553054676	-0.719928576993	0.325904009527	0.384579662566	-0.496690612406	0.683869530358	0.270089779515	-0.352097278573	0.550490286587	0.0036051282378	-0.0331727902715	0.211983824441	0.0694267345499	0.543715664304	2.22049627841	-16.4171501029	93.6736163083
21	2.44861872868	-0.535971079793	-0.644521776412	2.6684278699	-0.770792587035	1.7678397552	-0.155097666581	0.055116489497	-0.317278944466	-0.109494907574	0.124299097816	-0.097363604046	0.14130023985	-0.0161561072419	-0.00252315249502	0.120849398916	-0.0359871288222	-0.0250138005993	0.13731580765	-0.0366638426942	0.192074393539	3.83956119204	-1.55218554129	86.2968165737
22	8.22918173579	2.57876405487	3.71030219194	2.59380369566	1.040699902	2.10605699854	0.0243612273135	0.237027425826	-0.561736564036	-0.144187004602	-0.00394422533632	-0.0153795362326	0.42659790874	-0.0256772815608	-0.107442017833	0.357976401034	-0.121242499114	0.0367334143389	0.261627999392	-0.209597094009	0.402980518672	1.20068345222	-10.0355542682	76.9007457619
23	3.94024316263	-0.710603915562	-1.18279800459	4.44011697643	0.0473768296322	4.70784496121	0.167010943071	0.176819884993	0.176276923867	-0.156153044631	-0.0870754745284	-0.136794513194	-0.276331108424	-0.348292845511	-0.124374002089	0.161992989413	0.0265896107359	-0.0146627902606	0.10300067518	0.00550623685031	0.185282754785	-9.74341056326	15.151483241	85.2844298785
24	4.68095442121	0.540081756147	2.40010428138	9.39640862671	-3.49472627932	9.71342075274	-0.11135492882	-0.626090411855	-0.198944751156	0.565936003509	0.156743528227	0.117662690857	-0.024064460982	-0.298927970253	-0.0260690742096	0.203209126263	0.0607946004064	0.0346326219757	0.375287855997	-0.115640055917	0.273227561274	-15.1488166126	15.5340531621	99.8597262317
25	5.42708494265	1.91586824812	3.11314331738	2.26233240481	0.781720106309	1.94815464913	0.100347601378	-0.128663659442	0.0558017879039	0.218176204246	0.302923460845	-0.536998559641	-0.0989355102344	0.934542320722	-0.36423587757	0.419087465161	0.057009434323	-0.0500457804467	0.608028822295	-0.273215522901	0.440017565943	-7.02549523773	23.0400793223	99.4919405036
26	2.13421476378	0.155466544281	-0.761877302031	2.29497773176	0.21251205595	2.44065224035	-0.104745975789	-0.263902111071	0.405404531899	-0.0918237974681	-0.0379783436629	0.0897759042965	-0.194114061419	-0.0750466718054	0.134841725155	0.137778569202	-0.00773694361161	-0.0500095200567	0.1128778715	-0.0701147564079	0.213907291485	-4.2902298136	10.8516725163	90.5873860255
27	2.02467362127	-3.48777941647	3.50021269455	4.18922131897	-0.6585541854	4.20149790533	-0.021515529456	-0.687744581652	-0.359033964627	0.24559658458	0.116097710972	0.251587817838	0.0478191305331	-0.0848183987137	-0.098508069062	0.113588915283	-0.0242273214176	0.0438894601864	0.192923448852	0.00351463060284	0.170781156765	-9.18352865697	6.88445649239	97.9020692765
28	5.29630462927	0.54879044674	-1.27167182282	3.03905963137	-0.829473305537	3.6775983407	0.104220165736	0.804012218035	0.335762833309	-0.638363907433	0.0126859949614	-0.174738005542	-0.190048946809	0.0586408694569	-0.0983226674452	0.394562746481	-0.0196893967937	0.0517129805941	0.263180876953	0.001199703655	0.160555572756	5.21350972979	10.4067673444	67.9042399568
29	2.74848429019	1.58074147112	1.20825519761	3.8227382462	2.12055720572	1.22830037176	-0.0376622771596	-0.252860285592	-0.151974113233	0.305397952889	-0.0307956649697	-0.153741217367	0.373104125855	-0.22891430789	0.0484630097142	0.66036799195	-0.0310262919159	0.101278887252	0.586517104071	0.182849096622	0.558831395253	15.4642352007	23.5417463935	69.9160898768
30	7.88382367439	-0.263679232093	5.15634265787	3.46660420318	-2.62864178886	2.0044452181	0.166889550367	-0.0970928802863	-0.123675228543	0.210269729372	-0.335773675356	-0.490470410879	0.0450883094768	0.849296329034	0.164854789871	0.580655339351	-0.175746399236	0.394558711435	0.678981065232	-0.00590955185842	0.509416878592	17.5588382887	14.2205794112	65.3244311609
31	3.04309259681	2.43098538058	0.451244942806	2.0002989565	-2.84996144057	6.23139260973	0.157668198251	0.685955716279	-0.153407274175	-0.993828449644	-0.24989381251	-0.275582601512	0.258825178125	0.413835329254	0.11011721026	0.49512356231	0.078702285319	0.0713232658737	0.702605493214	-0.0581012228045	0.602487551878	24.1046686521	2.8510131213	74.5356520042
32	3.86644224774	-0.330980937573	-1.00094380028	3.43986316164	0.567254668539	2.67734874614	0.202695138213	0.60595123811	0.396952533626	-0.39641403009	-0.0841208181097	0.0108529338444	-0.431405399136	0.0265413105407	-0.11727593199	0.271402582042	-0.0588549392134	0.0457858089997	0.223989033084	0.00735023509191	0.139428793811	2.36093172285	12.8633234544	75.3406822029
33	2.07458537836	-0.956181615813	-1.00921232735	3.57827698874	0.540171586525	1.48909658787	0.102688111482	0.082846983729	0.27051429261	-0.178359893545	0.0780563969991	-0.122452362099	-0.207481740243	0.187154597485	-0.184970461875	0.185448409288	-0.0500419760405	0.00434742315141	0.15825035109	-0.0178516397449	0.148967880996	7.18788499507	11.5370330805	79.6315311821
34	6.86228512671	-7.47662361965	1.57096059802	8.1476322167	-1.72765323239	2.05656392885	0.0301148296771	0.0165995101994	0.0184412717131	0.176473495632	0.105566422232	-0.718411824861	0.0451823812827	0.251573756834	-0.121738608757	0.165635440578	-0.0189474111299	-0.0637003030403	0.327420223419	-0.10793162919	0.313391733837	17.2110051175	2.38348237206	86.3825278786
35	5.45063550221	0.0916855953971	3.10740441118	3.49108688785	-0.209417833729	9.09705198984	-0.00368619198088	0.798504515339	0.432253364576	-0.614370420534	0.0708813956504	-0.00933475814315	-0.667398911809	0.122222386999	-0.0726222595868	0.386106813002	0.0193417147008	0.0869121258703	0.268840350081	0.0578677990281	0.226003799862	3.76023283353	17.6541026144	70.9180951101

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 2 through 7 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 8 through 24 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 25 through 29 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 30 through 62 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 63 through 81 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 82 through 115 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 116 through 145 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 9 through 44 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 45 through 54 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 55 through 68 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 69 through 81 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 82 through 143 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 9 through 44 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 45 through 64 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 65 through 73 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 74 through 115 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 116 through 143 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 6 through 41 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 42 through 54 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 55 through 73 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 74 through 115 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 116 through 144 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 7 through 36 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 37 through 54 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 55 through 68 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 69 through 130 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 131 through 145 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 8 through 44 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 45 through 54 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 55 through 65 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 66 through 73 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 74 through 92 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 93 through 105 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 106 through 115 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 116 through 143 )

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