PDB-7cjx: UDP-glucuronosyltransferase 2B15 C-terminal domain-L446S

ID or keywords:

Entry

Database: PDB / ID: 7cjx

Title

UDP-glucuronosyltransferase 2B15 C-terminal domain-L446S

Components

UDP-glucuronosyltransferase 2B15

Keywords

TRANSFERASE / UDP-glucuronosyltransferase 2B15 / C-terminal domain / mutants

Function / homology

Function and homology information

glucuronosyltransferase / Glucuronidation / glucuronosyltransferase activity / Paracetamol ADME / estrogen metabolic process / Aspirin ADME / steroid metabolic process / xenobiotic metabolic process / endoplasmic reticulum membrane
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.98641400743 Å

Authors

Wang, C.Y. / Zhang, L.

Citation

Journal: To Be Published
Title: Structure of UDP-glucuronosyltransferase 2B15 C-terminal domain L446S at 1.99 Angstroms resolution
Authors: Wang, C.Y. / Zhang, L.

History

Deposition	Jul 14, 2020	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Jul 14, 2021	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 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 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7cjx.cif.gz	321.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7cjx.ent.gz	217.8 KB	Display	PDB format
PDBx/mmJSON format	7cjx.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7cjx_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	7cjx_full_validation.pdf.gz	1.9 MB	Display
Data in XML	7cjx_validation.xml.gz	23.6 KB	Display
Data in CIF	7cjx_validation.cif.gz	31.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/cj/7cjx ftp://data.pdbj.org/pub/pdb/validation_reports/cj/7cjx	HTTPS FTP

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Related structure data

Related structure data	6ipbS S: Starting model for refinement
Similar structure data	7cjx-4 6ipb-1 6ipb-2 7cjx-2 7cjx-3 4d74-d 6y2v-d 7bta-1 5n2n-d 2yox-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) 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

Related structure data

6ipbS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

Deposited unit

A: UDP-glucuronosyltransferase 2B15

B: UDP-glucuronosyltransferase 2B15

C: UDP-glucuronosyltransferase 2B15

D: UDP-glucuronosyltransferase 2B15

hetero molecules

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

1

A: UDP-glucuronosyltransferase 2B15

hetero molecules

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

2

B: UDP-glucuronosyltransferase 2B15

hetero molecules

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

3

C: UDP-glucuronosyltransferase 2B15

hetero molecules

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

4

D: UDP-glucuronosyltransferase 2B15

hetero molecules

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

Unit cell

Length a, b, c (Å)	50.084, 142.035, 56.593
Angle α, β, γ (deg.)	90.000, 115.418, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	MET	MET	MET	MET	(chain 'A' and resid -1 through 446)	A	A	-1 - 0	1 - 2
1	2	LYS	LYS	SER	SER	(chain 'A' and resid -1 through 446)	A	A	284 - 446	3 - 165
2	3	MET	MET	MET	MET	chain 'B'	B	B	-1 - 0	1 - 2
2	4	LYS	LYS	SER	SER	chain 'B'	B	B	284 - 446	3 - 165
3	5	MET	MET	MET	MET	(chain 'C' and resid -1 through 446)	C	C	-1 - 0	1 - 2
3	6	LYS	LYS	SER	SER	(chain 'C' and resid -1 through 446)	C	C	284 - 446	3 - 165
4	7	MET	MET	MET	MET	(chain 'D' and resid -1 through 446)	D	D	-1 - 0	1 - 2
4	8	LYS	LYS	SER	SER	(chain 'D' and resid -1 through 446)	D	D	284 - 446	3 - 165

#1: Protein	UDP-glucuronosyltransferase 2B15 / UDPGT 2B15 / HLUG4 / UDP-glucuronosyltransferase 2B8 / UDPGT 2B8 / UDPGTh-3 Mass: 18280.148 Da / Num. of mol.: 4 / Fragment: C-terminal domain / Mutation: L446S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: UGT2B15, UGT2B8 / Production host: Homo sapiens (human) / References: UniProt: P54855, glucuronosyltransferase
#2: Chemical	ChemComp-TLA / L(+)-TARTARIC ACID Mass: 150.087 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₆O₆ / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 11 / 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: 2.49 Å³/Da / Density % sol: 50.53 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop Details: 18% PEG 6000, 0.2M Na-Tartrate, 0.2M KCl, 2% glycerol

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U / Wavelength: 0.979 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 17, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 1.98→51.13 Å / Num. obs: 43041 / % possible obs: 87.6 % / Redundancy: 6.5 % / B_iso Wilson estimate: 28.9139541441 Å² / R_pim(I) all: 0.051 / R_rim(I) all: 0.133 / Net I/σ(I): 9.5
Reflection shell	Resolution: 1.99→2.06 Å / Num. unique obs: 43041 / R_pim(I) all: 0.051

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Processing

Software

Name	Version	Classification
PHENIX	1.11.1_2575	refinement
HKL-2000		data reduction
SCALA		data scaling
SHELXS		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6IPB

6ipb

Resolution: 1.98641400743→51.1148255763 Å / SU ML: 0.273996111793 / Cross valid method: FREE R-VALUE / σ(F): 1.34528211987 / Phase error: 35.583038254
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.258794832993	2141	4.99836578419 %
R_work	0.232779673254	40693	-
obs	0.234160376972	42834	87.2702823846 %

Solvent computation

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

Displacement parameters

B_iso mean: 37.3560036169 Å²

Refinement step

Cycle: LAST / Resolution: 1.98641400743→51.1148255763 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5106	0	40	11	5157

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.00463611322299	5250
X-RAY DIFFRACTION	f_angle_d	0.839444879459	7084
X-RAY DIFFRACTION	f_chiral_restr	0.0510350736292	787
X-RAY DIFFRACTION	f_plane_restr	0.00500622974198	911
X-RAY DIFFRACTION	f_dihedral_angle_d	11.7989819411	3204

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 (%)
1.98641400743-2.0326	0.446071259873	114	0.367623672484	2600	X-RAY DIFFRACTION	84.7860043736
2.0326-2.0835			0.242361803366		X-RAY DIFFRACTION	100
2.0835-2.1398	0.405930894872	98	0.367393433427	1874	X-RAY DIFFRACTION	80.4569563443
2.1398-2.2028	0.330086112482	148	0.302979823944	3096	X-RAY DIFFRACTION	98.9929813854
2.2028-2.2739	0.334740098871	132	0.320663829736	2377	X-RAY DIFFRACTION	76.354230067
2.2739-2.3551	0.324544282328	157	0.288982318547	3074	X-RAY DIFFRACTION	99.4766009852
2.3551-2.4494	0.292583230498	140	0.277923387289	3096	X-RAY DIFFRACTION	99.1725406068
2.4494-2.5609	0.295819582215	166	0.280048439551	3071	X-RAY DIFFRACTION	99.3554327808
2.5609-2.6959	0.293956900787	156	0.26914536267	3109	X-RAY DIFFRACTION	99.0895295903
2.6959-2.8648	0.30226374706	186	0.268173926048	3019	X-RAY DIFFRACTION	98.4034387473
2.8648-3.086	0.288022799948	147	0.26390343943	3029	X-RAY DIFFRACTION	97.3337419553
3.086-3.3965	0.267975157796	161	0.235598975241	3108	X-RAY DIFFRACTION	99.5432399513
3.3965-3.8878	0.273737862537	173	0.213317326461	3088	X-RAY DIFFRACTION	99.602932193
3.8878-4.8976	0.204044348074	178	0.171668666151	3077	X-RAY DIFFRACTION	99.0264679039
4.8976-51.1148255763	0.175269432071	185	0.170063943053	3074	X-RAY DIFFRACTION	97.8972664464

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	4.3172336443	4.04309530914	0.274911295981	9.37140070392	-0.00944764974868	1.96373651079	0.55738417733	-0.414895964339	0.436582883313	0.920975870414	-0.56315360708	0.524079334898	-0.781600711687	-0.196435767349	-0.0525591056716	0.371270527935	0.0252797738325	-0.0632164516122	0.204715487438	-0.0122289233059	0.165644481582	-10.4453014177	30.9114534217	30.7037491976
2	7.20980358561	3.15613517413	-1.48598126071	7.58703099301	2.4276248344	5.9353259223	0.285829961886	-0.0450744830497	0.860079360128	-0.242533971224	-0.291256855872	-0.166867159217	-0.726110048313	0.273585055535	0.0288266339417	0.645012686694	-0.0241296929877	-0.0197536613472	0.189046748011	0.0177162127461	0.320007619037	-2.20416091489	31.8554137097	15.2755061878
3	1.11695504909	0.755807780204	-0.408335825068	1.69086223398	0.875727919844	1.27216565461	0.0197233290635	0.0187297357348	-0.122566254674	-0.111143695141	0.00523707949541	-0.0131251969526	0.204429024521	0.183554361145	-0.170183608973	0.779287966436	0.00967778112915	-0.17241987082	-0.0450026937188	-0.0765929667047	0.379781360524	-2.34909800353	13.1601761767	22.6486952641
4	9.0724591287	-2.37804116298	6.60592849712	6.87327233689	-5.82335763252	8.77297612272	0.889422477105	0.306216114799	-0.735663930746	-1.10210792308	-0.582907471246	-0.1019734896	1.61154627329	0.73123126775	-0.437018778333	0.505112158106	0.0902696617533	0.0497991392632	0.279066603992	-0.0787757602832	0.275012187458	0.162799656444	9.43408311307	12.6353105781
5	3.29741929726	1.10854852472	-0.0138678837678	1.59252974686	1.81220659967	6.16219910075	-0.26735937841	0.265149293164	-0.218067542761	0.338826498771	0.268808955251	-0.517274218659	0.191151927687	0.593819236644	-0.0936903981784	0.412532214951	0.00377672195418	-0.0242575531637	0.205000269937	-0.038200139037	0.262641721713	1.78531223951	17.2479815307	15.2253117963
6	2.594402576	0.135718648659	0.183568003832	1.38867110906	1.52148179637	3.97867790646	-0.1236746465	0.0448302540913	0.49818659305	-0.00747827696663	0.0480673290248	-0.261627716974	-0.0473774455948	0.184870156662	0.0545528647159	0.404405471258	-0.006941151195	-0.0582458057242	0.142136765652	0.00681868662874	0.268555323852	-3.26606049348	25.3043381624	22.8578477787
7	4.35720776533	-3.11109461578	1.90087188042	3.96241106274	-0.715359331221	1.88223738573	-0.198562156073	-0.162979195844	-0.0663739450127	-0.746998651873	0.0949933067227	0.0860289560538	-0.00650507248198	-0.0407158878671	0.0369660465743	0.286514473568	0.0122754760197	-0.0466469238021	0.112866547049	0.0240254249223	0.257340075153	-13.3890092975	19.6190646752	25.9975421335
8	3.59012114609	-3.72705218914	1.58050742312	4.32713460039	-1.06916174175	1.43876036181	0.338625655648	0.028486619109	0.0620750260961	-0.949671428831	-0.273339892729	0.0667047667157	-0.452053752328	-0.0212911748005	-0.237274784749	0.350176615301	-0.0104496423726	-0.132278089665	0.166237623415	-0.0316704831089	0.31028151575	-12.3702465368	12.283513716	22.7331140746
9	3.93253360234	-4.4599359546	4.41844214	7.73891985501	-4.76392913699	6.72196878037	-0.380296619608	-0.200143967996	-0.839368524866	0.311579680527	0.460385204413	0.359552601854	0.584443403378	-0.610663435224	-0.117550752237	0.421990961842	-0.0231137104814	-0.0277356970359	0.23395589178	-0.0349547766395	0.300936793017	-18.0624596545	8.32309358242	26.3611893587
10	2.09532815122	-0.85894607065	0.34344233232	3.123064825	-1.32815219598	0.931762178473	0.0460296891287	-0.167422301594	-0.736067974349	0.171789067488	-0.184333178709	-0.0682859825463	0.294173939451	-0.0458163639782	0.184567602271	0.636262568206	-0.0370782949413	-0.104286256096	0.203249483528	-0.0144695209302	0.409148711635	-13.0982756139	6.62223676205	17.8167281997
11	3.46195907349	-2.26678418837	0.591838581949	5.91790815737	-2.6537966545	1.2601610943	0.245512238376	-0.0112050928019	-0.279805370668	-0.148662134529	-0.401498482139	0.0246170507472	0.528873709116	0.00156090947845	0.201671505326	0.503239973172	-0.0182119701927	-0.102289186157	0.242936384453	-0.0176851299267	0.245405972734	-11.9629870938	13.1756189232	9.62878629216
12	5.7651370616	-0.757943267533	-3.14168391348	3.84519526938	5.51896926712	8.86137191697	-0.0336103628112	0.200769916474	0.310652041331	0.409033746237	-0.322719553674	0.125262531115	0.152907506554	-0.866819650635	0.322957802493	0.456997607157	0.0688526537866	-0.143455361997	0.170013627796	-0.0201487496462	0.337711429072	-23.7193515333	21.2514781535	18.2793773358
13	5.15216845402	-1.7433378401	1.00430322701	7.90933283112	-2.85469358753	2.53793426132	0.543335166885	0.00450299950802	-0.741637508312	-0.264728802155	-0.118477947918	0.484969726654	-0.126072646457	-0.180004951256	-0.414818465325	0.484527383036	-0.0158969665905	-0.0376249959511	0.15283640752	-0.0161088343924	0.178338577698	6.65201534059	-29.7778270326	-26.5431137402
14	3.20820117286	-1.11299703411	-1.13394547285	7.67323006576	6.56737990353	6.68564350483	-0.0360244626301	-0.275845338231	-0.433482471682	0.498095811002	-0.0624087768577	-0.0820081397319	0.682311753607	0.25961591275	0.222496854162	0.615704019871	0.0230557229557	-0.117885190421	0.240435511874	0.119806290551	0.379032415073	18.8929615662	-31.9454457002	-14.2674116754
15	4.51551747108	1.73330553599	-2.37445986833	4.61733171111	0.765010330805	2.53397168811	0.246083709467	0.276089831931	0.391059640945	0.0455617364502	-0.0125884950189	0.309042140119	-0.908104274756	0.244177404836	-0.188607661263	0.729067328832	-0.0424708887643	-0.100882942455	0.233489011713	0.0369542840975	0.343188455259	19.9482926333	-13.706162533	-22.1570381778
16	3.50436364771	3.36250165871	-5.16824968132	3.51636530334	-5.09920623526	7.67267434932	0.415793726422	-0.648501187583	0.251864114168	0.141731645633	-0.854956865923	-0.0493169882615	-1.52440502903	1.25645051821	0.447782404966	0.639779883781	-0.135464927925	-0.224994392168	0.365468211475	0.0409933562212	0.420285255481	25.9926198622	-10.715268755	-13.4901570277
17	2.67965085453	0.908831486882	-0.331779783695	2.30592027294	-0.27009750397	4.52836545593	0.0936687531559	-0.120714919862	-0.469290489458	0.357488660352	-0.062628466384	-0.333561795084	0.115500615398	0.431058263722	0.0700367837118	0.445248730137	0.0399845121267	-0.165644873171	0.237249477158	0.0066049999876	0.313713605621	25.2275835653	-18.5898892742	-16.0315378412
18	2.29783685545	0.974809046363	-0.153552895057	1.26822708504	0.245705087272	2.79874708356	-0.0212757543973	-0.183297959676	-0.301562466618	-0.00305923942336	-0.0873585575944	-0.100012462363	0.166559308142	-0.0310170297155	0.0575854717948	0.475032201615	0.00770489602414	-0.0868855568326	0.130860005121	0.00980873917479	0.264026374837	15.1779566271	-22.633269952	-20.4656628972
19	4.66498602266	4.21024840983	-3.94921628547	4.23800141793	-2.65575611676	5.05851265921	-0.312904638951	0.249766002214	-0.141485898676	0.469982076289	0.396656839816	0.380809863615	0.633192275504	-0.385550534898	-0.132804984663	0.374041013938	0.0187329845198	0.0158872972598	0.150597996132	0.0134532377627	0.247606893981	3.98895186032	-18.8924800171	-24.4487807606
20	0.477484662039	1.16922572818	-0.416931285593	3.23008537597	-1.50509673137	1.03213424507	-0.052726247309	0.164985047813	-0.128688925064	-0.0140232028449	0.217320371475	-0.0521316988366	-0.5672987348	-0.160200460192	-0.194880146471	0.64235572367	0.0114636891254	0.00744760914508	0.221590634753	-0.0257325263965	0.281518428447	10.8135796609	-10.788669548	-19.3574980043
21	3.00297900869	3.40536025667	-2.68231205148	5.03651261312	-3.08509437181	5.0110076253	-0.0705778489956	-0.499823986887	0.494036993637	0.428325252986	-0.242391524964	-0.0236408295846	-0.315080386958	-0.0420384776245	0.220650917139	0.613990839356	0.0480972140425	-0.0585156928023	0.2369199539	-0.0456466108576	0.346436771258	5.08022249243	-5.71407933844	-21.447428394
22	2.35230601656	2.74904370911	-2.05846899208	3.69928863174	-2.6939999718	1.9783872104	-0.0600456002543	-0.135897472305	-0.039561240884	0.570208465939	0.0268749573433	-0.11218438181	-0.662377488267	-0.00887150168117	-0.0943445499974	0.708157248656	-0.0942579476396	0.00384977760351	0.213330749309	-0.0477276997063	0.365235503554	12.7805419126	-5.25635817864	-14.6953999432
23	7.08648256832	-1.03442662139	-2.12766035621	2.16068764169	-1.91883424005	3.11884123939	0.248041214936	-0.791522167202	0.0636597645506	1.2761215066	-0.290160243759	-0.167204195226	-0.0173630750444	0.507422741584	0.0113590875199	0.691960346454	-0.0114005519485	-0.0890318034258	0.319752518242	0.00995549126502	0.222358782033	14.9138808055	-11.6021524425	-6.88029401588
24	4.6089003909	-4.4894336927	5.03895286608	4.42768012699	-4.95498455686	5.58626465332	-0.458702025178	-0.138532707142	0.0125717609513	0.386063347213	0.0533834952926	0.0164794409739	-0.76066578002	-0.40075667471	0.522294864514	0.46070318372	-0.0115512652652	0.126132762725	0.309632896998	-0.0206418787173	0.294593215874	0.15181231654	-17.1486358088	-10.6489586887
25	8.959430694	1.80602324596	1.01529313758	3.3828583213	0.762506496156	1.45662089804	-0.55979543573	0.187646324458	-0.56806416755	-0.0598836903715	0.346031297906	-0.0989069122327	0.0288678737047	0.0529403115928	0.147649050769	0.503869060761	0.0157008826695	-0.0587068956772	0.129250514022	0.0288270454091	0.27404516994	-12.3713567198	-31.4594779674	18.3743058841
26	7.99942078677	-2.54137914996	-4.0985784525	5.95786661022	1.36788209542	5.75201134914	-0.859447701124	-0.0963912044508	-0.703951042437	0.250157020336	0.196815828947	0.587945214645	0.549551753451	-0.265759615784	0.203635682425	0.699345919719	-0.0179086286411	-0.137049926394	0.26667641981	0.0591641111047	0.309910573079	-23.8305323631	-27.3550544108	5.76368778629
27	3.37465689355	0.290886896176	1.66483106009	0.119423901825	-0.368370099775	3.59799791487	0.010617210062	-0.198357550295	-0.0285151832575	-0.0404473877669	0.0694309657913	-0.397846834283	-0.252244323386	0.0742244228706	-0.0970458852008	0.561312025587	-0.0296498986979	-0.00551563902911	0.201048675953	0.0293640545124	0.251975192261	-13.8915997254	-11.3570217504	12.4926618939
28	8.36093342673	1.58786775701	1.83441883802	6.5603545729	3.92338719275	2.48566366653	-0.262292097577	0.483993035865	0.93847246062	-1.03641384472	0.0286248493882	0.348731523115	-1.60933973948	-0.100539448169	0.257467695894	0.595188476181	0.0188677484254	-0.122126329806	0.338864035508	0.10785057945	0.35581122015	-17.0718467953	-5.98573757027	3.31778706113
29	3.16032107452	-1.21460517418	0.457873393937	3.30152202693	0.171862900279	3.84869314707	-0.144496614974	0.217729101879	0.18011809366	0.297042329644	0.00783962087162	0.215348961834	-0.304977241677	-0.297045667629	0.066113518071	0.359400792848	-0.0244846851064	-0.0711145161126	0.138696530385	0.0112526321162	0.237618846298	-19.7126526205	-17.3410345216	9.40714056722
30	2.74780298285	0.708834681474	-0.0392390152463	1.97198780946	-0.972084751287	3.84848300527	-0.204992167087	0.169102582579	-0.0223445953761	-0.684493338694	0.0276457403101	0.0948973344905	-0.181662964848	0.0295655930325	0.127739426306	0.419097388148	0.0178510672309	-0.0192831562744	0.144881539073	-0.0268628394383	0.271915583606	-5.74373401837	-19.4456205013	11.7446671976
31	8.24614483132	-6.12485558552	-6.60813409974	8.24755599862	6.70895403867	6.17460021931	-0.36814097462	-0.678268517901	0.17444695404	0.714857046274	0.554647010734	-0.281875727789	0.732580114059	0.985501148435	-0.273761639191	0.555377015566	0.000537102253185	-0.102393034278	0.342531061961	0.0317111692123	0.314474055495	2.66267222467	-13.3928772538	11.6527481438
32	4.12519289149	-1.51355660641	-0.384275307347	7.96281033061	0.785470461014	2.65769277766	0.0480122808648	-0.134930147536	0.212479173652	-0.5541142274	-0.0234903935811	-0.0806013800586	-0.780358506224	-0.35104516847	-0.0094026865567	0.540162710273	-0.0171991305553	0.0241070743752	0.221745005419	0.0356936611118	0.220568279065	-6.14692042161	-11.352402054	0.963332100605
33	1.67771866408	-2.08430883848	2.22305726029	3.80982613513	-4.23014491112	4.72529526855	0.364721836404	-0.149283088186	-0.560571362943	-1.13363992272	-0.279386043147	-0.29967667052	1.09416369406	1.34386037528	-0.0533003335341	0.523693463036	0.0524996753502	0.10692538815	0.409397876747	0.00384841566453	0.434324449382	-0.0801705583456	-26.6302224463	2.30984898216
34	2.09894385187	-0.86495719641	-2.57311322968	4.70535340338	-0.483141080752	7.34393435704	0.0466940923251	-0.120843953466	-0.0138087620983	0.578379897433	-0.00999941398296	0.24038285514	-0.854622153067	-0.102831579666	-0.0802519568803	0.339063650038	-0.025847162643	-0.0445126857448	0.123404283386	-0.0300357749619	0.262862419887	16.3609812841	30.483741595	-6.47519297086
35	1.32550584474	0.633530997638	-0.617470896584	3.33222807617	-0.952324850266	0.437611140786	-0.231792095773	0.260449036818	-0.0954558964675	-0.0346491984816	0.143473947441	0.116465042241	0.234070120012	-0.0254443009221	0.117696276138	0.734060455488	-0.0484506004053	-0.138256599535	0.0942759473475	0.0777814563166	0.331014346465	17.2490761184	12.2575711568	-9.87565717534
36	6.01599337226	0.494944384283	0.833505784616	7.21495891049	-0.809277943906	6.36384792966	0.100332910947	-0.119125543917	-0.421018423691	0.0944456950755	0.116255597036	0.185196946695	0.291779456763	-0.498032930406	-0.235602221535	0.519613143121	-0.0451261540825	-0.0493934760245	0.236527097421	0.0304514269284	0.228419241648	13.6934118867	11.7575062858	-1.44590612291
37	5.91935342911	3.11481389333	0.425626769012	5.36920806455	-3.20862639162	4.0669689011	-0.320167975858	-0.177876897237	0.538929633027	-0.478114958308	0.0729681880271	0.416769161143	0.00764587581045	-0.0243443928442	0.254268323338	0.383483039686	0.0702128934482	-0.0596239696856	0.105164903314	-0.0429767673256	0.218690759936	15.6802678586	24.305674204	-8.78528694681
38	2.34051408471	-0.763251402487	-0.0628251135866	4.66942536511	-0.739467220723	5.61787594805	-0.160247774853	0.040849893735	-0.0748039577889	0.300249821053	0.0634358697032	-0.146248396515	0.413881921528	0.295869307157	0.0756398789405	0.411864153809	0.0148569802137	-0.108911186771	0.20305127261	-0.0094163120661	0.256451107416	28.756120744	16.1605176237	-12.281222564
39	5.23092741741	2.85951944427	-0.853339073792	5.01176087289	0.651673303938	3.89182775002	0.160354875107	-0.0475907211438	-0.297608071748	0.281003915013	-0.146629497517	-0.315406408128	0.373284100862	-0.078154560127	-0.00132697073822	0.449376187851	0.0744102109958	-0.171695970392	0.19520989475	-0.00118996025601	0.25052799221	30.7715989262	14.6506389028	-2.19141693692

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -1 through 290 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 291 through 303 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 304 through 318 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 319 through 331 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 332 through 351 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 352 through 368 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 369 through 387 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 388 through 397 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 398 through 409 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 410 through 422 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 423 through 435 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 436 through 447 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid -1 through 290 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 291 through 303 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 304 through 318 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 319 through 331 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 332 through 351 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 352 through 377 )
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 378 through 387 )
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 388 through 397 )
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 398 through 409 )
22	X-RAY DIFFRACTION	22	chain 'B' and (resid 410 through 422 )
23	X-RAY DIFFRACTION	23	chain 'B' and (resid 423 through 435 )
24	X-RAY DIFFRACTION	24	chain 'B' and (resid 436 through 446 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid -1 through 290 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 291 through 303 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 304 through 318 )
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 319 through 331 )
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 332 through 368 )
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 369 through 397 )
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 398 through 409 )
32	X-RAY DIFFRACTION	32	chain 'C' and (resid 410 through 435 )
33	X-RAY DIFFRACTION	33	chain 'C' and (resid 436 through 447 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid -1 through 303 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 304 through 318 )
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 319 through 351 )
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 352 through 368 )
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 369 through 409 )
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 410 through 447 )

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