PDB-6n0u: Crystal structure of a glucose-1-phosphate thymidylyltransferase ...

ID or keywords:

Entry

Database: PDB / ID: 6n0u

Title

Crystal structure of a glucose-1-phosphate thymidylyltransferase from Burkholderia phymatum bound to 2'-deoxy-thymidine-B-L-rhamnose

Components

Glucose-1-phosphate thymidylyltransferase

Keywords

TRANSFERASE / NIAID / structural genomics / Seattle Structural Genomics Center for Infectious Disease / SSGCID

Function / homology

Function and homology information

: / glucose-1-phosphate thymidylyltransferase / glucose-1-phosphate thymidylyltransferase activity / metal ion binding
Similarity search - Function

Biological species

Paraburkholderia phymatum (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.1 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Citation

Journal: To Be Published
Title: Crystal structure of a glucose-1-phosphate thymidylyltransferase from Burkholderia phymatum bound to 2'-deoxy-thymidine-B-L-rhamnose
Authors: Edwards, T.E. / Abendroth, J. / Lorimer, D.D. / Horanyi, P.S. / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

History

Deposition	Nov 7, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 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	6n0u.cif.gz	481.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6n0u.ent.gz	393.6 KB	Display	PDB format
PDBx/mmJSON format	6n0u.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/n0/6n0u ftp://data.pdbj.org/pub/pdb/validation_reports/n0/6n0u	HTTPS FTP

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Related structure data

Related structure data	5ifyS S: Starting model for refinement
Similar structure data	1fzw-1 1fxo-1 4b5b-2 6tqg-d 4arw-2 1g2v-1 1g23-1 1g23-2 1g0r-1 1g1l-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: SSGCID-BuphA.00118.a

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#156 - Dec 2012 ABO Blood Type Glycosyltransferases similarity (1) #254 - Feb 2021 Cellulose Synthase similarity (1)

Deposited unit

A: Glucose-1-phosphate thymidylyltransferase

B: Glucose-1-phosphate thymidylyltransferase

C: Glucose-1-phosphate thymidylyltransferase

D: Glucose-1-phosphate thymidylyltransferase

hetero molecules

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

1

A: Glucose-1-phosphate thymidylyltransferase

B: Glucose-1-phosphate thymidylyltransferase

hetero molecules

A: Glucose-1-phosphate thymidylyltransferase

B: Glucose-1-phosphate thymidylyltransferase

hetero molecules

defined by author&software
Evidence: gel filtration
139 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Glucose-1-phosphate thymidylyltransferase

D: Glucose-1-phosphate thymidylyltransferase

hetero molecules

C: Glucose-1-phosphate thymidylyltransferase

D: Glucose-1-phosphate thymidylyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	152.320, 80.180, 131.040
Angle α, β, γ (deg.)	90.000, 123.380, 90.000
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	C-671- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 2 through 3 or (resid 4...
2	1	(chain B and (resid 2 through 3 or (resid 4...
3	1	(chain C and (resid 2 through 3 or (resid 4...
4	1	(chain D and (resid 2 through 21 or (resid 22...

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	ALA	ALA	ARG	ARG	(chain A and (resid 2 through 3 or (resid 4...	A	A	2 - 3	10 - 11
1	2	LYS	LYS	LYS	LYS	(chain A and (resid 2 through 3 or (resid 4...	A	A	4	12
1	3	HIS	HIS	TRH	TRH	(chain A and (resid 2 through 3 or (resid 4...	A	A - E	0 - 500	8
1	4	HIS	HIS	TRH	TRH	(chain A and (resid 2 through 3 or (resid 4...	A	A - E	0 - 500	8
1	5	HIS	HIS	TRH	TRH	(chain A and (resid 2 through 3 or (resid 4...	A	A - E	0 - 500	8
1	6	HIS	HIS	TRH	TRH	(chain A and (resid 2 through 3 or (resid 4...	A	A - E	0 - 500	8
2	1	ALA	ALA	ARG	ARG	(chain B and (resid 2 through 3 or (resid 4...	B	B	2 - 3	10 - 11
2	2	LYS	LYS	LYS	LYS	(chain B and (resid 2 through 3 or (resid 4...	B	B	4	12
2	3	ALA	ALA	TRH	TRH	(chain B and (resid 2 through 3 or (resid 4...	B	B - G	2 - 500	10
3	1	ALA	ALA	ARG	ARG	(chain C and (resid 2 through 3 or (resid 4...	C	C	2 - 3	10 - 11
3	2	LYS	LYS	LYS	LYS	(chain C and (resid 2 through 3 or (resid 4...	C	C	4	12
3	3	MET	MET	EDO	EDO	(chain C and (resid 2 through 3 or (resid 4...	C	C - I	1 - 501	9
3	4	MET	MET	EDO	EDO	(chain C and (resid 2 through 3 or (resid 4...	C	C - I	1 - 501	9
3	5	MET	MET	EDO	EDO	(chain C and (resid 2 through 3 or (resid 4...	C	C - I	1 - 501	9
3	6	MET	MET	EDO	EDO	(chain C and (resid 2 through 3 or (resid 4...	C	C - I	1 - 501	9
4	1	ALA	ALA	HIS	HIS	(chain D and (resid 2 through 21 or (resid 22...	D	D	2 - 21	10 - 29
4	2	VAL	VAL	VAL	VAL	(chain D and (resid 2 through 21 or (resid 22...	D	D	22	30
4	3	ALA	ALA	TRH	TRH	(chain D and (resid 2 through 21 or (resid 22...	D	D - J	2 - 500	10
4	4	ALA	ALA	TRH	TRH	(chain D and (resid 2 through 21 or (resid 22...	D	D - J	2 - 500	10
4	5	ALA	ALA	TRH	TRH	(chain D and (resid 2 through 21 or (resid 22...	D	D - J	2 - 500	10
4	6	ALA	ALA	TRH	TRH	(chain D and (resid 2 through 21 or (resid 22...	D	D - J	2 - 500	10

#1: Protein	Glucose-1-phosphate thymidylyltransferase Mass: 34113.742 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Paraburkholderia phymatum (strain DSM 17167 / CIP 108236 / LMG 21445 / STM815) (bacteria) Strain: DSM 17167 / CIP 108236 / LMG 21445 / STM815 / Gene: Bphy_2318 / Production host: Escherichia coli (E. coli) References: UniProt: B2JFC5, glucose-1-phosphate thymidylyltransferase
#2: Chemical	ChemComp-TRH / 2'-DEOXY-THYMIDINE-BETA-L-RHAMNOSE Mass: 548.330 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₆H₂₆N₂O₁₅P₂
#3: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 491 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.54 Å³/Da / Density % sol: 51.5 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: BuphA.00118.a.B1.PW38413 at 20.75 mg/mL against Morpheus screen condition D9: 10% PEG 20,000, 20% PEG 550 MME, 0.02 M each alcohol (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, ...Details: BuphA.00118.a.B1.PW38413 at 20.75 mg/mL against Morpheus screen condition D9: 10% PEG 20,000, 20% PEG 550 MME, 0.02 M each alcohol (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, 1,4-butanediol, 1,3-propanediol), 0.1 M bicine/Trizma pH 8.5, crystal tracking ID 299441d9, unique puck ID bcs8-10

Crystal

Density Matthews: 2.54 Å³/Da / Density % sol: 51.5 %

Crystal grow

Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: BuphA.00118.a.B1.PW38413 at 20.75 mg/mL against Morpheus screen condition D9: 10% PEG 20,000, 20% PEG 550 MME, 0.02 M each alcohol (1,6-hexanediol, 1-butanol, 1,2-propanediol, 2-propanol, ...

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Apr 19, 2018

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2.1→42.327 Å / Num. obs: 76630 / % possible obs: 99.2 % / Redundancy: 4.914 % / B_iso Wilson estimate: 43.493 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.056 / R_rim(I) all: 0.063 / Χ²: 1.028 / Net I/σ(I): 16.15 / Num. measured all: 376578 / Scaling rejects: 1097

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.1-2.15	5.035	0.517	2.91	28566	5694	5673	0.936	0.578	99.6
2.15-2.21	4.992	0.563	2.67	27213	5505	5451	0.94	0.63	99
2.21-2.28	4.374	0.412	4.42	22382	5386	5117	0.965	0.472	95
2.28-2.35	4.859	0.355	4.21	25155	5210	5177	0.971	0.399	99.4
2.35-2.42	5.086	0.253	5.65	26021	5129	5116	0.981	0.283	99.7
2.42-2.51	5.126	0.193	7.25	24926	4872	4863	0.987	0.215	99.8
2.51-2.6	5.103	0.147	9.23	24189	4754	4740	0.994	0.164	99.7
2.6-2.71	5.099	0.127	10.73	23221	4564	4554	0.994	0.142	99.8
2.71-2.83	5.078	0.105	13.28	22161	4372	4364	0.995	0.117	99.8
2.83-2.97	5.06	0.08	16.66	21350	4233	4219	0.997	0.09	99.7
2.97-3.13	5.017	0.067	19.87	19702	3933	3927	0.997	0.075	99.8
3.13-3.32	4.921	0.054	23.98	18698	3813	3800	0.998	0.061	99.7
3.32-3.55	4.856	0.045	27.84	17167	3541	3535	0.998	0.05	99.8
3.55-3.83	4.543	0.041	30.04	14784	3296	3254	0.998	0.047	98.7
3.83-4.2	4.722	0.034	36	14368	3051	3043	0.999	0.038	99.7
4.2-4.7	4.759	0.031	39.09	13183	2777	2770	0.999	0.035	99.7
4.7-5.42	4.751	0.029	40.42	11645	2464	2451	0.999	0.032	99.5
5.42-6.64	4.814	0.028	40.67	9936	2077	2064	0.999	0.032	99.4
6.64-9.39	4.818	0.024	43.83	7824	1629	1624	0.999	0.027	99.7
9.39-42.327	4.602	0.023	44.4	4087	932	888	0.999	0.026	95.3

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
MOLREP		phasing
PHENIX	(1.14_3260)	refinement
PDB_EXTRACT	3.24	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5IFY

5ify

Resolution: 2.1→42.327 Å / SU ML: 0.28 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 25.53

	R_factor	Num. reflection	% reflection
R_free	0.2331	4265	6.07 %
R_work	0.182	-	-
obs	0.1851	70291	91.24 %

Solvent computation

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

Displacement parameters

B_iso max: 146.02 Å² / B_iso mean: 52.814 Å² / B_iso min: 12.2 Å²

Refinement step

Cycle: final / Resolution: 2.1→42.327 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8902	0	148	496	9546
B_iso mean	-	-	43.64	45.89	-
Num. residues	-	-	-	-	1171

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	9292
X-RAY DIFFRACTION	f_angle_d	1.24	12707
X-RAY DIFFRACTION	f_dihedral_angle_d	13.281	5537
X-RAY DIFFRACTION	f_chiral_restr	0.064	1438
X-RAY DIFFRACTION	f_plane_restr	0.008	1675

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	4939	X-RAY DIFFRACTION	8.324	TORSIONAL
1	2	B	4939	X-RAY DIFFRACTION	8.324	TORSIONAL
1	3	C	4939	X-RAY DIFFRACTION	8.324	TORSIONAL
1	4	D	4939	X-RAY DIFFRACTION	8.324	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.0999-2.1238	0.3612	133	0.2945	1997	2130	83
2.1238-2.1488	0.3223	121	0.2744	2017	2138	84
2.1488-2.175	0.3059	127	0.2798	2003	2130	84
2.175-2.2025	0.2861	122	0.3031	1866	1988	78
2.2025-2.2315	0.4476	84	0.3551	1280	1364	53
2.2315-2.2621	0.5109	148	0.4501	2009	2157	84
2.2621-2.2944	0.3822	93	0.363	1384	1477	58
2.2944-2.3286	0.2985	147	0.2467	2080	2227	87
2.3286-2.365	0.3114	129	0.2494	2116	2245	89
2.365-2.4038	0.2923	134	0.2293	2200	2334	91
2.4038-2.4452	0.2815	145	0.2167	2205	2350	92
2.4452-2.4897	0.2572	137	0.1946	2257	2394	94
2.4897-2.5376	0.2706	136	0.1902	2296	2432	94
2.5376-2.5894	0.2415	162	0.1944	2252	2414	94
2.5894-2.6457	0.2611	146	0.192	2263	2409	95
2.6457-2.7072	0.2467	145	0.2021	2324	2469	96
2.7072-2.7749	0.2633	154	0.1951	2370	2524	97
2.7749-2.8499	0.2422	143	0.19	2347	2490	97
2.8499-2.9337	0.2504	157	0.1929	2303	2460	97
2.9337-3.0284	0.2373	156	0.1879	2370	2526	99
3.0284-3.1366	0.2434	169	0.1923	2357	2526	98
3.1366-3.2621	0.2413	127	0.1977	2408	2535	99
3.2621-3.4105	0.2398	137	0.1873	2415	2552	99
3.4105-3.5903	0.2574	169	0.1831	2379	2548	99
3.5903-3.8151	0.2059	163	0.1607	2320	2483	97
3.8151-4.1094	0.1656	142	0.1321	2424	2566	99
4.1094-4.5225	0.1774	130	0.1234	2464	2594	100
4.5225-5.176	0.1726	173	0.1226	2394	2567	100
5.176-6.5173	0.2111	175	0.1542	2446	2621	100
6.5173-42.3352	0.1683	161	0.1451	2480	2641	99

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	2.8088	0.6695	3.2874	1.3865	0.7038	4.0632	0.4369	0.4937	-0.9514	-0.0482	0.169	-0.0967	0.2249	0.346	-0.3965	0.2997	0.0249	0.0329	0.2112	-0.1126	0.3881	30.9284	-40.4785	41.5393
2	1.8482	0.3491	0.8108	1.558	0.4045	2.4196	0.3115	0.067	-0.9295	-0.0397	0.0153	-0.1477	0.479	-0.0159	-0.213	0.2855	0.0006	-0.0474	0.1607	-0.0415	0.4873	28.2189	-43.041	45.5918
3	2.3416	0.6582	0.6852	3.0057	0.7352	2.4882	-0.1893	-0.1066	-0.0261	-0.1081	0.0749	0.2731	0.0782	-0.2566	-0.0057	0.2032	-0.0213	0.0042	0.1846	-0.0188	0.1989	19.2832	-28.4864	42.0782
4	2.0963	0.2008	0.7302	1.4631	-0.0516	1.9087	0.0027	0.5786	-0.2838	-0.3813	0.0624	-0.0089	0.0917	0.1385	-0.0241	0.2316	-0.0044	0.018	0.3277	-0.0932	0.2239	27.8104	-29.4636	32.3462
5	3.0866	1.4921	0.4084	3.0783	-0.0706	2.6856	0.2476	-0.4508	-0.3265	0.4384	0.073	0.3625	0.5154	-0.6634	-0.1085	0.2915	-0.0581	0.0578	0.3435	0.0604	0.3899	16.7072	-36.0715	59.5231
6	2.609	-2.3507	1.0014	2.7674	-2.4266	6.7549	0.0839	-1.7335	0.8438	0.7478	0.8864	0.0277	-0.9028	-0.4263	-0.7545	0.5555	-0.015	0.1433	0.6656	-0.1103	0.5475	19.2501	-30.105	65.1196
7	7.1192	-0.2382	3.8652	0.3719	-0.2273	2.6871	-0.6622	-0.4947	1.0172	0.171	0.0839	0.0423	-0.2488	-0.2708	0.6184	0.3694	0.0769	-0.007	0.2376	-0.1066	0.4883	29.7239	2.8394	58.6489
8	2.7823	0.0068	0.3672	1.7438	-0.3508	1.184	-0.1578	0.0816	0.9928	-0.0099	-0.107	0.0973	-0.4141	-0.1373	0.1088	0.3178	0.0365	-0.0726	0.1781	-0.0411	0.5472	24.3812	3.8395	49.8403
9	3.8415	-0.3146	0.154	2.5015	-0.0271	3.1039	-0.0879	-0.3322	0.2004	-0.0537	-0.0217	0.4437	0.0516	-0.3127	0.1118	0.2263	0.0285	0.0146	0.2602	-0.0949	0.3697	11.7476	-10.9617	55.5669
10	3.1905	0.056	0.1935	1.5692	0.0021	1.6186	-0.1445	-0.1569	0.5279	0.0208	-0.0055	0.1984	-0.2263	-0.2113	0.0855	0.1965	0.0421	-0.0161	0.1774	-0.0994	0.3157	19.4163	-5.3788	52.6624
11	6.685	4.2548	3.3552	6.5559	2.6081	6.5314	-0.5345	2.0104	0.2526	-0.8232	0.9036	-0.0315	-0.0399	-0.0169	-0.3538	0.4797	-0.0915	0.0664	0.6828	0.0519	0.3486	34.8521	-7.3597	31.519
12	2.3932	1.3445	0.0096	7.9804	-2.1382	0.6611	0.2776	-0.7444	0.0972	0.6493	-0.0888	0.2493	-0.3516	-0.2006	-0.1783	0.5526	0.0119	0.0844	0.7703	-0.029	0.2273	-16.6256	-17.1857	15.6882
13	1.8155	-0.3956	0.9176	2.1184	-0.8563	2.0017	0.0365	-0.199	-0.0072	0.1503	0.1527	0.2777	-0.0237	-0.526	-0.1966	0.4123	0.0192	0.0308	0.7339	0.0503	0.2377	-19.8313	-23.9918	11.2894
14	3.6984	1.9203	-0.2827	3.0523	-0.0598	3.8887	0.1687	0.0165	-0.5457	-0.2138	-0.0561	-0.0072	0.2912	-0.1906	-0.1089	0.4339	-0.0114	-0.0914	0.6735	0.0378	0.3098	-7.1569	-36.9092	10.9197
15	6.9081	-4.0823	-0.6381	4.4826	1.7914	4.3685	0.2694	-0.1949	-0.0948	-0.7213	0.2203	-0.0506	-0.4732	0.1288	-0.4513	0.4206	-0.1288	-0.0157	0.6492	-0.0227	0.2068	4.6601	-29.1517	19.7603
16	1.71	-0.2905	0.1632	0.5614	-0.303	1.9954	0.1835	-0.2666	-0.1338	0.1028	-0.0293	0.0524	-0.111	-0.0712	-0.1449	0.4161	-0.018	0.0066	0.5764	0.0217	0.2355	-9.6278	-27.2317	11.4244
17	6.6067	-4.2075	-2.2339	6.6612	3.8645	2.2432	0.0305	-0.4397	-0.3745	0.0815	0.1352	0.2674	0.0577	0.1754	-0.1423	0.4499	0.0862	-0.0615	0.7235	0.0217	0.2439	-17.35	-23.2028	-12.0987
18	2.6865	-0.5923	0.4152	4.5142	0.0521	1.6539	0.2015	-0.1297	0.8661	-0.0916	-0.3185	0.2162	-0.7602	-0.6385	0.143	0.646	0.145	0.092	0.6131	-0.0685	0.4893	-17.9784	1.6234	4.9743
19	2.033	-0.2873	0.624	2.3541	-1.2793	2.399	0.0056	-0.6684	0.559	0.8477	-0.0568	0.5521	-0.7636	-0.9116	0.0258	1.0657	0.1914	0.309	0.8878	-0.3061	1.0041	-25.4506	6.7968	10.902
20	1.7207	-0.446	-0.146	2.6479	0.1567	2.6107	0.1078	-0.2658	0.9586	0.1471	-0.1929	0.3619	-0.9285	-0.3395	0.0286	0.9944	0.1967	-0.0409	0.5048	-0.0955	1.1898	-18.1742	16.7714	0.5528
21	5.419	-0.8868	0.8389	6.6149	2.1539	4.1162	-0.044	0.4645	0.4916	-0.1553	-0.2222	0.7403	-0.822	-0.4287	0.2535	0.9373	0.2423	-0.066	0.5647	0.089	0.867	-20.4685	13.7369	-12.1603
22	1.9497	0.2852	1.4169	2.2391	-0.1561	3.087	-0.0905	0.3263	0.913	-0.1663	-0.2497	0.3329	-0.5465	-0.0537	0.3495	0.6535	0.0675	0.0168	0.4922	0.0763	0.6142	-10.5029	9.1875	-3.6771
23	5.746	-0.8144	-2.2543	4.5727	-3.6671	8.1741	-0.4256	-1.4271	0.9171	1.2767	0.4511	-0.4141	-0.8544	-0.2407	-0.1137	1.1025	0.0205	-0.0308	0.8049	-0.206	0.5972	-7.3429	8.3459	21.332

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 18 )	A	0 - 18
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 19 through 108 )	A	19 - 108
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 109 through 127 )	A	109 - 127
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 128 through 246 )	A	128 - 246
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 247 through 275 )	A	247 - 275
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 276 through 294 )	A	276 - 294
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 2 through 24 )	B	2 - 24
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 25 through 117 )	B	25 - 117
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 118 through 155 )	B	118 - 155
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 156 through 275 )	B	156 - 275
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 276 through 294 )	B	276 - 294
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 1 through 24 )	C	1 - 24
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 25 through 117 )	C	25 - 117
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 118 through 138 )	C	118 - 138
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 139 through 155 )	C	139 - 155
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 156 through 275 )	C	156 - 275
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 276 through 295 )	C	276 - 295
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 2 through 45 )	D	2 - 45
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 46 through 87 )	D	46 - 87
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 88 through 138 )	D	88 - 138
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 139 through 198 )	D	139 - 198
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 199 through 246 )	D	199 - 246
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 247 through 289 )	D	247 - 289

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