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- PDB-7q4f: Structure of coproheme decarboxylase from Corynebacterium dipthth... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7q4f

Title

Structure of coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

Components

Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

Keywords

BIOSYNTHETIC PROTEIN / coproheme decarboxylase / coproporphyrin dependent heme b biosynthesis / porphyrin binding alpha-beta barrel protein

Function / homology

Heme-dependent peroxidase ChdC/CLD / Chlorite dismutase / Dimeric alpha-beta barrel / oxidoreductase activity / heme binding / Chem-FEC / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Uncharacterized protein

Function and homology information

Biological species

Corynebacterium diphtheriae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 Å

Authors

Michlits, H. / Valente, N. / Mlynek, G. / Hofbauer, S.

Funding support

Austria, 1items

Citation

Journal: Front Bioeng Biotechnol / Year: 2021
Title: Initial Steps to Engineer Coproheme Decarboxylase to Obtain Stereospecific Monovinyl, Monopropionyl Deuterohemes.
Authors: Michlits, H. / Valente, N. / Mlynek, G. / Hofbauer, S.

History

Deposition	Oct 30, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 23, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7q4f.cif.gz	844.1 KB	Display	PDBx/mmCIF format
PDB format	pdb7q4f.ent.gz	594.3 KB	Display	PDB format
PDBx/mmJSON format	7q4f.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7q4f_validation.pdf.gz	2.6 MB	Display	wwPDB validaton report
Full document	7q4f_full_validation.pdf.gz	2.6 MB	Display
Data in XML	7q4f_validation.xml.gz	51.3 KB	Display
Data in CIF	7q4f_validation.cif.gz	70.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q4/7q4f ftp://data.pdbj.org/pub/pdb/validation_reports/q4/7q4f	HTTPS FTP

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Related structure data

Related structure data	7q4gC 6xucS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7q4g-d 6xuc-d 6xub-d 5loq-d 3dtz-d 6fxq-d 1t0t-d 4wws-d Search similar-shape structures by Omokage search (details) 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

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Assembly

Deposited unit

A: Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

B: Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

C: Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

D: Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

E: Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme

hetero molecules

140 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by author
Evidence: light scattering

Unit cell

Length a, b, c (Å)	141.809, 141.809, 124.863
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	149
Space group name H-M	P312
Space group name Hall	P32
Symmetry operation	#1: x,y,z #2: -y,x-y,z #3: -x+y,-x,z #4: -y,-x,-z #5: -x+y,y,-z #6: x,x-y,-z

Components on special symmetry positions

ID	Model	Components
1	1	D-507- HOH
2	1	D-521- HOH

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Components

#1: Protein	Coproheme decarboxylase from Corynebacterium dipththeriae W183Y mutant in complex with coproheme Mass: 27265.926 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Corynebacterium diphtheriae (bacteria) / Gene: BT093_04375 / Production host: Escherichia coli (E. coli) / Strain (production host): Tuner / References: UniProt: A0A2T1BSE4
#2: Chemical	ChemComp-FEC / 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX / FE-COPROPORPHYRIN III Mass: 708.538 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃₆H₃₆FeN₄O₈ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#4: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 648 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.66 Å³/Da / Density % sol: 53.73 %
Crystal grow	Temperature: 295.15 K / Method: vapor diffusion, sitting drop Details: 20 %w/v PEG 3350 (Polymer), 0.1 M CBTP 6.4 pH (Buffer)

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8731 Å
Detector	Type: DECTRIS PILATUS3 X 2M / Detector: PIXEL / Date: Jul 8, 2021 / Details: KB mirror
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.8731 Å / Relative weight: 1
Reflection	Resolution: 2.15→43.509 Å / Num. obs: 77872 / % possible obs: 96.95 % / Redundancy: 19.9 % / CC_1/2: 0.994 / R_merge(I) obs: 0.3783 / R_rim(I) all: 0.3883 / Net I/σ(I): 9.37
Reflection shell	Resolution: 2.15→2.227 Å / Mean I/σ(I) obs: 0.64 / Num. unique obs: 6892 / CC_1/2: 0.223 / R_rim(I) all: 4.259

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Processing

Software

Name	Version	Classification
PDB-REDO		refinement
PHENIX	dev_4380	refinement
XDS		data reduction
EDNA		data collection
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6XUC

6xuc

Resolution: 2.15→43.51 Å / Cross valid method: FREE R-VALUE / σ(F): 523.75 / Phase error: 25.8463
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.1822	2131	3 %
R_work	0.1395	68842	-
obs	0.1416	70973	91.1 %

Solvent computation

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

Displacement parameters

B_iso mean: 44.05 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→43.51 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9370	0	269	648	10287

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0037	9961
X-RAY DIFFRACTION	f_angle_d	0.6021	13558
X-RAY DIFFRACTION	f_chiral_restr	0.0455	1350
X-RAY DIFFRACTION	f_plane_restr	0.0046	1761
X-RAY DIFFRACTION	f_dihedral_angle_d	10.2379	1390

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 (%)
2.15-2.2	0.2905	109	0.2491	3777	X-RAY DIFFRACTION	68.57
2.2-2.26	0.3136	113	0.2349	3996	X-RAY DIFFRACTION	72.09
2.26-2.33	0.273	125	0.2307	4304	X-RAY DIFFRACTION	77.52
2.33-2.41	0.272	135	0.2219	4511	X-RAY DIFFRACTION	82.02
2.41-2.49	0.2746	134	0.2048	4799	X-RAY DIFFRACTION	86.25
2.49-2.59	0.2455	140	0.1914	4913	X-RAY DIFFRACTION	88.97
2.59-2.71	0.2028	150	0.1778	5095	X-RAY DIFFRACTION	91.59
2.71-2.85	0.2101	149	0.1663	5156	X-RAY DIFFRACTION	93.14
2.85-3.03	0.1857	155	0.146	5271	X-RAY DIFFRACTION	95.13
3.03-3.26	0.1848	153	0.133	5385	X-RAY DIFFRACTION	96.18
3.26-3.59	0.1479	158	0.1222	5356	X-RAY DIFFRACTION	96.77
3.59-4.11	0.1617	160	0.1086	5445	X-RAY DIFFRACTION	96.97
4.11-5.18	0.1285	155	0.0952	5433	X-RAY DIFFRACTION	97.16
5.18-43.51	0.1862	163	0.1386	5533	X-RAY DIFFRACTION	96.41

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	2.48258149304	-0.134568655668	-0.390231376881	0.209867596705	-0.526389689956	2.84404762356	0.381560842131	-0.590405863699	0.0347508392223	0.455299467243	-0.478036099138	-0.274553228961	-0.000706965481803	0.186211087574	0.0357612693788	0.304402441983	-0.112376923511	-0.0324773354181	0.467035792941	-0.0337233288276	0.184804649407	-13.9258706083	58.0468705393	49.8320092652
2	2.36350074004	-1.07679995888	0.26230499656	2.0399869844	-1.63660016718	3.17894287602	-0.0316992315445	-0.547246458305	0.110379892953	0.701894763309	-0.108223017644	-0.468660569187	-0.276739063967	0.466686132467	0.0980078105138	0.588044330872	-0.15533636443	-0.0897752947244	0.6384628697	-0.0478443931468	0.276907968887	-11.5269465939	55.0419937842	59.7151969597
3	5.82728699515	1.48818270267	-0.26348603761	2.22013724247	0.254929659736	1.11995015792	0.0421096488425	-0.39028614693	-0.194035798594	0.171889631894	-0.168888833814	-0.157044471769	-0.0863816402951	-0.156196864302	0.140696814825	0.38981947113	-0.0694718903656	0.0206662622347	0.344206376709	-0.0460794617255	0.157245572402	-18.3502205131	53.8495679816	48.9429941606
4	5.22893238555	0.0451161238606	-1.49695460617	2.88902929138	-4.90791340902	8.94538552221	0.195307796761	-0.763692691584	0.184961702751	0.538066243085	-0.0219376949387	-0.470035570961	-0.290621410869	0.819197275264	-0.097209809372	0.375097447365	-0.119135223093	-0.0504591395895	0.42718973323	-0.00456363771227	0.30023426868	-4.79304640147	51.6324375686	50.1707954635
5	2.13300407748	0.252591861741	-0.173347266791	1.44934502688	-0.25234519863	1.32254874632	0.17122435899	-0.277460896623	0.290782633831	0.27662338945	-0.192421876565	-0.0480659248976	-0.249004427491	-0.0184442527015	-0.005142569549	0.293130332869	-0.0664500443593	0.0342219501131	0.251802620707	-0.0735563949983	0.226285556934	-18.4780493182	63.569816414	41.1369112461
6	7.45394402738	2.01751712128	-4.85231507032	4.61411010131	-2.64055454115	9.22883700942	0.237497821581	0.183174531578	0.774907469338	0.361781406496	-0.0925691900937	0.459563288434	-0.402293390947	-0.46085504983	-0.228850030017	0.343073692925	0.0402844130178	0.0393083436074	0.20161473211	-0.0110589263312	0.393361839223	-27.1876380751	76.4626533854	30.7311790164
7	9.15567260265	-3.49160377818	-3.87067049977	1.44681322764	1.96629305405	4.40260121695	0.0783934467769	0.408706318431	0.32425034408	0.189237122324	-0.250542474781	0.166911346111	-0.577705602362	-0.326061245427	0.245989526794	0.463336445466	-0.0973398804182	0.0212301094413	0.353003814682	-0.141804849277	0.371331958068	-27.4620094311	70.9506064407	44.9637288743
8	1.84941069127	0.379402205144	-1.86549127122	1.79380004153	-1.41608859414	4.47492297098	0.0615641999553	-0.264193123345	0.117759711379	0.21672916316	-0.214884242593	-0.00397586823981	0.057696116252	-0.130842882818	0.177651738515	0.250534194655	-0.103568965361	0.0222352481628	0.287056668606	-0.0649849335105	0.183043572037	-20.1709282662	61.8508184564	40.3248308745
9	2.3611537909	1.45224908244	-0.173023363625	1.71948919561	-1.83445354091	3.88815500287	0.245719231311	-0.171539797358	0.285754657676	0.245492189308	-0.0583299681243	0.195135548527	-0.463665639209	-0.383738102844	-0.213484457272	0.260689547324	-0.0428913112578	0.0612296044362	0.263515625439	-0.0685134741691	0.274136906621	-32.2296201575	63.9158777037	36.6351823054
10	1.66043137327	-2.02754239091	0.436055715433	3.74135271683	-1.62380247073	2.53370543031	0.00285638382781	-0.724920820279	-0.10311202784	0.769455203893	0.147447637445	0.147380408602	-0.0781285697211	-0.101627874594	-0.109065264389	0.524103748297	-0.209954322956	0.0418027821227	0.60398721986	-0.0348773467261	0.227993822183	-23.5416006348	51.3670398686	57.1877784609
11	3.50585527926	0.718600242468	-1.4730394898	3.04902864258	-0.0190638282611	5.83408919692	0.0246258765088	0.0685272793177	-0.114897469711	0.117138220612	-0.0784748626642	-0.348673127466	-0.00828250235285	0.0722206492883	0.05592589461	0.180687062549	0.0226071089416	-0.0608679083608	0.229505744971	0.00700896104711	0.35422252708	3.14571769071	44.4170329785	28.2660216016
12	2.96649895952	-0.0575570525132	-0.491782035708	3.16753269259	0.140742175454	4.1891747271	-0.0734565045907	-0.256442258397	-0.287116187094	0.326387454321	0.032387802013	-0.624530729055	0.236026431476	0.701565021658	0.0613372795399	0.262412939482	-0.0112768223476	-0.0795698202189	0.324065376864	0.0269961320342	0.338067366667	5.47271742558	42.5432916564	34.0513621579
13	3.71578319981	0.898944416286	-0.25546989309	6.11903735229	-3.88265334825	2.62459648867	-0.0253180303063	0.0629053431908	-0.930808172531	-0.0466614235381	-0.0781454248034	-0.329127862367	0.846353317281	0.662956613727	0.16444009675	0.341919018647	0.0451532058814	0.0573308761209	0.317507842098	-0.0100707861612	0.478495240898	4.00146397946	33.4769672976	27.6281055842
14	2.59167203306	0.259802877717	0.0583881811926	1.09015653842	0.31303572523	2.07820279156	0.0167398835087	0.186621352642	-0.0170047424012	-0.1342331096	-0.0271454837851	-0.222245152892	-0.109708087073	0.16540645226	0.0167640183947	0.253373291905	-0.0290100402378	0.0510338272477	0.232556126353	-0.0205866807315	0.224501188412	-2.6902277097	51.4346770118	21.6333281872
15	4.13339488011	2.00268797179	2.2900777778	6.92159208754	3.34039423185	3.89950495347	-0.212858010712	0.984633311714	0.694948533546	-0.51252773281	0.0489166877929	0.416185281244	-0.867987619786	0.646202607718	0.00811327450813	0.437108866107	-0.0183465876671	0.0772993623407	0.497405571908	0.143242367714	0.354062817385	-7.77787059975	66.3219459376	11.3145383828
16	5.20926746633	2.89298512019	1.34912238789	5.82145869689	3.53983743345	3.94918313139	-0.00593859817901	0.213843730015	0.214808758264	-0.0479660840754	0.00866653385057	-0.148178570694	-0.163312450362	0.110829960409	0.00698443084178	0.229769209317	-0.0150147766061	0.0421883365489	0.228207953564	0.0458082797026	0.214390810581	-2.5446942787	56.3621250967	23.3864846205
17	5.34017473585	-1.12043932586	3.67643140079	2.4878031471	0.729799950436	6.20777589197	0.00785956962523	-0.0894625872627	0.740372260259	-0.360101076669	-0.089284770623	-0.21191164444	-0.233145794478	0.211283233407	0.0747633947951	0.316016190561	-0.0673302435574	0.0538915829111	0.270572006222	0.00574906084122	0.320096125416	-6.94063385787	65.6421793941	30.2604452415
18	2.91712167536	-0.270436128049	0.948404689909	1.7786410857	-0.184291118353	1.37843197572	-0.0365889142802	0.00774544893954	0.189610833745	-0.00079213797264	0.00725013631897	-0.0252233331834	-0.10393224877	-0.235327432722	0.00256870571172	0.259317614387	-0.0180274546784	0.0613134806868	0.263490435486	-0.00162567007692	0.172180193628	-12.2841810754	57.7006832117	24.641314523
19	0.709361277494	-1.66014861637	2.34638018409	4.68148708753	-4.70111189103	8.57541605789	0.187708192225	-0.400318454729	-0.545238444121	0.434310924962	-0.712630857562	-0.891015246139	-0.0273466934417	0.98424817375	0.484584867399	0.395454035733	-0.0495771945877	-0.104709427488	0.535683200252	0.0518632775399	0.454827586897	4.71054732912	45.8594352955	44.135410212
20	2.39915860655	-1.32504484665	0.380725491248	4.18801433533	-0.0719075211517	1.73822239158	-0.0431728252901	-0.312920874669	-0.0518193949448	0.516430804773	-0.0319991390583	0.360264207776	0.184895597708	-0.260703385538	0.0432531485514	0.45258513446	-0.157715953853	0.130075933196	0.456343935063	0.00714380984879	0.235753963506	-41.3547991701	44.61066584	49.8402481752
21	0.909094466011	0.580904387881	0.258787263911	0.608386813732	-0.523536432176	1.86550495854	0.169711882694	-0.484688644425	0.102736717634	0.735074037948	-0.33539409756	0.174097144738	0.0934741968399	-0.039578673679	0.133372862183	0.675942541014	-0.18700898625	0.179963984214	0.596640698268	-0.0305324250197	0.308576244108	-42.7938237732	37.8733255958	57.8634144873
22	1.11039930807	0.117847940388	0.678424011597	1.0814765676	0.982034289092	2.22163877759	0.175556411861	-0.458041919316	-0.144906985767	0.316838048083	-0.242727948917	0.176496998181	-0.111741174368	-0.180787254112	0.0422854212227	0.496445912579	-0.211867182418	0.106585841264	0.540856385249	-0.0382082082427	0.208871818688	-36.5996240491	42.559714194	50.9491686952
23	0.688704497065	0.518920832671	-0.54159841615	2.39005196282	-0.320942560201	1.46688469747	0.0439260349114	-0.196743763076	0.0275855784477	0.455684552146	-0.122006409206	0.494432793997	0.0464031753994	-0.470109698405	0.0672911983753	0.361863209917	-0.124753887328	0.113383795645	0.518221308871	-0.112961585443	0.29816624418	-44.4883118132	49.2311691178	45.7104653754
24	0.896216042399	1.25342386277	-0.401377581189	4.60319760768	-1.32381533645	1.48636852533	0.0698823005954	-0.0850624455923	0.188592006161	0.393296483429	-0.0398484152554	0.462895939135	-0.277470160135	-0.0956190198875	-0.010658683653	0.25300201926	-0.026637839467	0.0234043775888	0.426915574211	-0.0750541185995	0.270106564409	-41.5618129244	54.8464164205	31.7850775245
25	6.59239404846	5.1128954733	-0.555526411321	6.02029517787	-1.20840238049	5.14269236682	-0.245107558534	0.468197191343	0.907473618435	-0.243313049176	0.350976337826	0.785516616957	-0.276779973887	-1.0224341006	-0.0765684593157	0.295237857215	0.114843868216	0.0296709535897	0.669618034901	-0.0332177820974	0.524021162576	-51.9287116041	61.3620739634	27.4725523604
26	6.67830459702	2.79663554283	0.110164051221	2.45577805662	0.206984622202	1.82615986539	0.258986303222	-0.0236220596446	-0.0068208240143	0.155615833937	-0.228246633488	0.233630677335	0.0650919952869	-0.578480478316	-0.0191650493136	0.300230974716	-0.07587131462	0.0826162941779	0.506954312873	-0.103509551248	0.241464454286	-47.3938476898	49.3706698063	37.8458197576
27	1.73584401072	0.926845379544	-1.79823551542	6.62819825313	-3.43619225014	5.364454974	-0.00616272146334	0.255917477306	0.0158271427791	0.0396345387613	0.00261713299029	0.527169876731	0.109972475114	-0.915381546061	-0.0404528435947	0.28388991307	-0.104493359296	0.000869794878073	0.700122158833	-0.120147675213	0.283414464025	-51.9576348577	42.433284435	28.7532487374
28	1.64821773275	-0.642053685683	0.546945084156	2.70063518451	-1.13488734477	1.80617119621	0.0493084538413	-0.0315129161658	-0.205967430351	0.357916311299	-0.039312272133	0.246047152814	0.153414824585	-0.364617235562	-0.0215017249996	0.365810584971	-0.14537039268	0.0897778678825	0.400985445648	-0.0971894197313	0.244664791744	-42.8231072584	40.2570849232	37.8471278005
29	7.92108332671	-2.74061820223	1.69795841459	2.22867411787	-0.608323928817	2.50675307076	0.0109890667442	0.199689070554	-0.698586784952	-0.0883758155797	-0.122808054084	0.340278040413	0.44725372901	-0.339216627843	0.0887935995731	0.511778862984	-0.251930742722	0.148476053442	0.430000639225	-0.112822384427	0.470352401175	-41.5947763131	22.7499118651	28.1496409022
30	2.36254962172	0.044013619551	-0.435730621949	1.0587347505	-0.0254740915051	1.9763551385	-0.112836633081	-0.0755894423509	-0.770520214966	0.126711651182	-0.0736427295743	0.155806501656	0.588676973174	-0.34541763222	0.154985085542	0.571858654469	-0.242012249784	0.130080617804	0.438803223132	-0.104239057913	0.578481261641	-38.5232816389	17.4321188972	30.129883522
31	1.70264056296	-0.2053211917	-0.622508506003	1.48214451519	-0.0618855328413	1.50195083826	-0.0901518227452	0.273234740666	-0.366462039267	-0.0343652528733	-0.0499579997216	0.279052124634	0.358299881912	-0.542628303717	0.0956549444999	0.368060351432	-0.19498540851	0.0589564707523	0.52169989096	-0.14796542709	0.336995996695	-43.0050409248	29.5911855854	25.076853527
32	6.42470714129	-5.94716215961	-1.77586527794	9.71867610643	1.96665998329	1.06009894314	0.518496541294	0.707078615411	-0.130658005168	-1.18299812021	-0.474601485029	0.346023122578	-0.0574147191232	-0.81829180246	-0.0108596993432	0.445143939561	-0.0933680812942	-0.0605631102257	1.01828001305	-0.0339437557225	0.331910839443	-47.9987591951	42.0635462014	6.23060302138
33	0.190501737888	0.637865334931	0.372999153386	4.72915639504	3.93354216389	4.30934048628	-0.0528277475788	0.385584019339	-0.27149836227	-0.212212991576	-0.126500366408	0.168556176194	0.241092250583	-0.639433559171	0.275783990063	0.408209935433	-0.192066481105	0.032824596622	0.641723572857	-0.194084831819	0.337330347041	-41.8730718506	30.3446500117	16.4014987802
34	2.42196918669	-1.65841515187	-1.09485883743	6.26418945916	-0.308178588162	0.740397276714	0.0163882600107	0.416092114392	-0.166856999433	-0.819121002948	-0.135616395454	0.255937962166	0.051106787121	-0.232026883528	0.129451172212	0.342249178731	-0.14001850934	0.0169219188474	0.567017180601	-0.0917377851438	0.248234848686	-34.8620615015	35.8681962221	10.1958809505
35	3.83061998702	-0.381140984172	2.15381201248	0.222098472067	-0.260154116088	3.02439420851	0.21530587833	0.121120721166	-1.12437526846	0.504578061897	-0.124103260377	0.0276431434483	0.674955604183	-0.0999464146766	-0.113297256862	0.606773863651	-0.140516328603	0.163889404714	0.364243327803	-0.106634202404	0.623121944245	-30.5048913613	15.4044246746	24.9809697141
36	3.23062552122	0.79026666513	0.552052748761	2.44233070599	0.576534048058	4.14407590105	-0.130111287397	0.373546853587	-0.548306892394	-0.192985396751	-0.0308234151601	-0.142279643047	0.273773189171	-0.22060595478	0.180164889426	0.398845162617	-0.0707120784783	0.144338975262	0.256581292785	-0.135550499959	0.47860656572	-13.8820920838	22.7350564191	15.0409339776
37	2.82408415398	0.229898564616	0.460069685272	4.55355000187	-1.03534828941	3.81172490994	0.010438299975	0.277842437049	-0.784055787186	-0.143268010263	-0.249029742299	-0.411840322205	1.08768179314	-0.176905428182	0.216787348377	0.63601909222	0.0242546106532	0.116373231453	0.351025384642	-0.150354093875	0.747104478216	-7.71970431918	14.6811006252	18.1106570391
38	1.78751972379	0.0937553232483	0.171861656339	1.59087746978	0.105913989023	0.95929707905	-0.0373517397459	0.320714406702	-0.516681744693	-0.172877753972	-0.0445450851032	-0.0732947400927	0.3608072157	-0.213596267378	0.0617555340412	0.408530446129	-0.0962077632571	0.11275835891	0.357895480808	-0.140785058249	0.389332845889	-16.86665734	27.6359758163	13.5281659223
39	6.49799455127	-2.47496964423	4.20533429076	1.73946150015	-0.389735455235	4.53047819558	-0.191564153109	1.15923837192	0.603732456826	-0.118981072691	-0.169131579944	0.0045540451118	-0.467488630365	-0.163437668772	0.333137312279	0.482686826471	-0.0711409983884	0.0447442079647	0.859252504107	-0.0637561491075	0.279175491457	-21.1569087776	44.8428759943	-4.04438334103
40	1.54812739138	-0.0179725012773	-0.252888031782	1.70000853822	0.0864183938693	0.989322038166	-0.0785347814565	0.402404033696	-0.333536657237	-0.189954423577	-0.0494743913417	-0.171721972432	0.179622087658	-0.053670006509	0.133362324266	0.309932446729	-0.0437225656551	0.0667949184625	0.344311402492	-0.0972439484716	0.27574871556	-10.7863189167	36.1651348619	11.4785748314

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 6 through 33 )	A	A	6 - 33	1 - 28
2	2	chain 'A' and (resid 34 through 60 )	A	A	34 - 60	29 - 55
3	3	chain 'A' and (resid 61 through 78 )	A	A	61 - 78	56 - 73
4	4	chain 'A' and (resid 79 through 92 )	A	A	79 - 92	74 - 87
5	5	chain 'A' and (resid 93 through 147 )	A	A	93 - 147	88 - 142
6	6	chain 'A' and (resid 148 through 162 )	A	A	148 - 162	143 - 157
7	7	chain 'A' and (resid 163 through 174 )	A	A	163 - 174	158 - 169
8	8	chain 'A' and (resid 175 through 191 )	A	A	175 - 191	170 - 186
9	9	chain 'A' and (resid 192 through 216 )	A	A	192 - 216	187 - 211
10	10	chain 'A' and (resid 217 through 235 )	A	A	217 - 235	212 - 230
11	11	chain 'B' and (resid 6 through 33 )	B	D	6 - 33	1 - 28
12	12	chain 'B' and (resid 34 through 78 )	B	D	34 - 78	29 - 73
13	13	chain 'B' and (resid 79 through 92 )	B	D	79 - 92	74 - 87
14	14	chain 'B' and (resid 93 through 147 )	B	D	93 - 147	88 - 142
15	15	chain 'B' and (resid 148 through 162 )	B	D	148 - 162	143 - 157
16	16	chain 'B' and (resid 163 through 191 )	B	D	163 - 191	158 - 186
17	17	chain 'B' and (resid 192 through 203 )	B	D	192 - 203	187 - 198
18	18	chain 'B' and (resid 204 through 221 )	B	D	204 - 221	199 - 216
19	19	chain 'B' and (resid 222 through 235 )	B	D	222 - 235	217 - 230
20	20	chain 'C' and (resid 6 through 33 )	C	G	6 - 33	1 - 28
21	21	chain 'C' and (resid 34 through 60 )	C	G	34 - 60	29 - 55
22	22	chain 'C' and (resid 61 through 92 )	C	G	61 - 92	56 - 87
23	23	chain 'C' and (resid 93 through 130 )	C	G	93 - 130	88 - 125
24	24	chain 'C' and (resid 131 through 147 )	C	G	131 - 147	126 - 142
25	25	chain 'C' and (resid 148 through 162 )	C	G	148 - 162	143 - 157
26	26	chain 'C' and (resid 163 through 191 )	C	G	163 - 191	158 - 186
27	27	chain 'C' and (resid 192 through 203 )	C	G	192 - 203	187 - 198
28	28	chain 'C' and (resid 204 through 235 )	C	G	204 - 235	199 - 230
29	29	chain 'D' and (resid 6 through 33 )	D	I	6 - 33	1 - 28
30	30	chain 'D' and (resid 34 through 78 )	D	I	34 - 78	29 - 73
31	31	chain 'D' and (resid 79 through 147 )	D	I	79 - 147	74 - 142
32	32	chain 'D' and (resid 148 through 162 )	D	I	148 - 162	143 - 157
33	33	chain 'D' and (resid 163 through 191 )	D	I	163 - 191	158 - 186
34	34	chain 'D' and (resid 192 through 216 )	D	I	192 - 216	187 - 211
35	35	chain 'D' and (resid 217 through 235 )	D	I	217 - 235	212 - 230
36	36	chain 'E' and (resid 6 through 33 )	E	K	6 - 33	1 - 28
37	37	chain 'E' and (resid 34 through 60 )	E	K	34 - 60	29 - 55
38	38	chain 'E' and (resid 61 through 147 )	E	K	61 - 147	56 - 142
39	39	chain 'E' and (resid 148 through 162 )	E	K	148 - 162	143 - 157
40	40	chain 'E' and (resid 163 through 235 )	E	K	163 - 235	158 - 230

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