PDB-7s7h: Complex structure of Methane monooxygenase hydroxylase and regula...

ID or keywords:

Entry

Database: PDB / ID: 7s7h

Title

Complex structure of Methane monooxygenase hydroxylase and regulatory subunit DBL2

Components

(Methane monooxygenase ...) x 4

Keywords

OXIDOREDUCTASE / RESOLVASE / HYDROLASE

Function / homology

Function and homology information

methane monooxygenase [NAD(P)H] activity / methane metabolic process / oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, NAD(P)H as one donor, and incorporation of one atom of oxygen / : / monooxygenase activity / metal ion binding
Similarity search - Function

Biological species

Methylosinus trichosporium OB3b (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

FOURIER SYNTHESIS / Resolution: 2.4 Å

Authors

Johns, J.C. / Banerjee, R. / Semonis, M.M. / Shi, K. / Aihara, H. / Lipscomb, J.D.

Funding support

United States, 3items

Organization	Grant number	Country
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM118030	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM118047	United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)	GM08347	United States

Citation

Journal: Biochemistry / Year: 2022
Title: X-ray Crystal Structures of Methane Monooxygenase Hydroxylase Complexes with Variants of Its Regulatory Component: Correlations with Altered Reaction Cycle Dynamics.
Authors: Jones, J.C. / Banerjee, R. / Semonis, M.M. / Shi, K. / Aihara, H. / Lipscomb, J.D.

History

Deposition	Sep 16, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 29, 2021	Provider: repository / Type: Initial release
Revision 1.1	Jan 19, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	7s7h_validation.pdf.gz	500 KB	Display	wwPDB validaton report
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Data in XML	7s7h_validation.xml.gz	83.2 KB	Display
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Related structure data

Related structure data	7s6qC 7s6rC 7s6sC 7s6tC 7m8qS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7s6s-d 6vk4-d 6vk8-d 7m8r-d 6yy3-1 7s6q-d 4gam-2 4gam-1 6vk5-d 6ydu-1 6yd0-1 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
Related items in Molecule of the Month	#238 - Oct 2019 Ribonucleotide Reductase similarity (1)

Deposited unit

A: Methane monooxygenase component A alpha chain

B: Methane monooxygenase beta chain

C: Methane monooxygenase gamma chain

D: Methane monooxygenase regulatory protein B

E: Methane monooxygenase component A alpha chain

F: Methane monooxygenase beta chain

G: Methane monooxygenase gamma chain

H: Methane monooxygenase regulatory protein B

hetero molecules

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

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	102.516, 106.357, 296.685
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))
2	1	(chain E and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))
1	2	(chain B and (resid 4 through 395 or resid 401 through 404))
2	2	chain F
1	3	(chain C and (resid 2 through 11 or resid 13...
2	3	(chain G and (resid 2 through 11 or resid 13 through 168))
1	4	(chain D and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))
2	4	(chain H and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID	Auth seq-ID
1	1	1	(chain A and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))	A	12 - 387
1	2	1	(chain A and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))	A	389 - 479
1	3	1	(chain A and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))	A	481 - 526
2	1	1	(chain E and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))	E	12 - 387
2	2	1	(chain E and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))	E	389 - 479
2	3	1	(chain E and (resid 12 through 387 or resid 389 through 479 or resid 481 through 526))	E	481 - 526
1	1	2	(chain B and (resid 4 through 395 or resid 401 through 404))	B	4 - 395
1	2	2	(chain B and (resid 4 through 395 or resid 401 through 404))	B	401 - 404
2	1	2	chain F	F	4 - 395
1	1	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 11
1	2	3	(chain C and (resid 2 through 11 or resid 13...	C	13 - 167
1	3	3	(chain C and (resid 2 through 11 or resid 13...	C	168
1	4	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	5	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	6	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	7	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	8	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	9	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	10	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
1	11	3	(chain C and (resid 2 through 11 or resid 13...	C	2 - 325
2	1	3	(chain G and (resid 2 through 11 or resid 13 through 168))	G	2 - 11
2	2	3	(chain G and (resid 2 through 11 or resid 13 through 168))	G	13 - 168
1	1	4	(chain D and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))	D	4 - 105
1	2	4	(chain D and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))	D	107 - 109
1	3	4	(chain D and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))	D	111 - 132
2	1	4	(chain H and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))	H	4 - 105
2	2	4	(chain H and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))	H	107 - 109
2	3	4	(chain H and (resid 4 through 105 or resid 107 through 109 or resid 111 through 132))	H	111 - 132

NCS ensembles :

ID
1
2
3
4

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Methane monooxygenase ... , 4 types, 8 molecules AEBFCGDH

#1: Protein	Methane monooxygenase component A alpha chain Mass: 58971.008 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12480 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D5X0, Oxidoreductases
#2: Protein	Methane monooxygenase beta chain Mass: 44948.941 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12475 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D5X7
#3: Protein	Methane monooxygenase gamma chain Mass: 19313.203 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12465 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D0T0
#4: Protein	Methane monooxygenase regulatory protein B Mass: 14118.995 Da / Num. of mol.: 2 / Mutation: S109A,T111A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methylosinus trichosporium OB3b (bacteria) Gene: CQW49_12470 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A2D2D0T8

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Non-polymers , 3 types, 456 molecules

#5: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Fe
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 434 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.95 Å³/Da / Density % sol: 58.25 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.8 Details: 20% PEG3350, 0.2 M sodium phosphate dibasic, pH 8.8

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 24-ID-E / Wavelength: 0.9791 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Nov 1, 2019

Radiation

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

Radiation wavelength

Wavelength: 0.9791 Å / Relative weight: 1

Reflection

Resolution: 2.4→148.34 Å / Num. obs: 119799 / % possible obs: 94.4 % / Redundancy: 3.6 % / B_iso Wilson estimate: 57.13 Å² / CC_1/2: 0.991 / R_merge(I) obs: 0.135 / R_pim(I) all: 0.072 / R_rim(I) all: 0.154 / Net I/σ(I): 5.6 / Num. measured all: 427902

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
2.4-2.44	3.5	1.028	19178	5529	0.653	0.561	1.18	0.7	88.6
13.15-148.34	3.6	0.06	2977	832	0.994	0.034	0.069	15.2	93.7

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Processing

Software

Name	Version	Classification
Aimless	0.7.4	data scaling
PHENIX	1.19.2_4158	refinement
PDB_EXTRACT	3.27	data extraction
XDS		data reduction
PHENIX		phasing

Refinement

Method to determine structure:

FOURIER SYNTHESIS
Starting model: PDB entry 7M8Q

7m8q

Resolution: 2.4→74.17 Å / SU ML: 0.44 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 35.13 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2606	5981	5.04 %
R_work	0.2192	112753	-
obs	0.2213	118734	93.15 %

Solvent computation

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

Displacement parameters

B_iso max: 149.01 Å² / B_iso mean: 72.8773 Å² / B_iso min: 43.7 Å²

Refinement step

Cycle: final / Resolution: 2.4→74.17 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19415	0	76	434	19925
B_iso mean	-	-	73.05	63.15	-
Num. residues	-	-	-	-	2408

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	4918	X-RAY DIFFRACTION	7.132	TORSIONAL
1	2	E	4918	X-RAY DIFFRACTION	7.132	TORSIONAL
2	1	B	3794	X-RAY DIFFRACTION	7.132	TORSIONAL
2	2	F	3794	X-RAY DIFFRACTION	7.132	TORSIONAL
3	1	C	1642	X-RAY DIFFRACTION	7.132	TORSIONAL
3	2	G	1642	X-RAY DIFFRACTION	7.132	TORSIONAL
4	1	D	1129	X-RAY DIFFRACTION	7.132	TORSIONAL
4	2	H	1129	X-RAY DIFFRACTION	7.132	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 (%)
2.4-2.43	0.4795	163	0.4393	3312	3475	82
2.43-2.46	0.4627	176	0.4187	3460	3636	87
2.46-2.49	0.3904	174	0.4168	3428	3602	86
2.49-2.52	0.4787	184	0.4135	3542	3726	89
2.52-2.55	0.4326	160	0.4009	3646	3806	91
2.55-2.59	0.4232	192	0.3869	3662	3854	92
2.59-2.62	0.4035	191	0.3665	3709	3900	92
2.62-2.66	0.3726	210	0.3423	3671	3881	93
2.66-2.7	0.3577	181	0.339	3842	4023	95
2.7-2.75	0.3481	229	0.3305	3733	3962	94
2.75-2.79	0.3536	211	0.3238	3814	4025	95
2.79-2.85	0.3196	196	0.3132	3891	4087	97
2.85-2.9	0.3895	214	0.3126	3811	4025	96
2.9-2.96	0.356	198	0.3284	3872	4070	96
2.96-3.02	0.3994	204	0.3324	3839	4043	96
3.02-3.09	0.3421	199	0.306	3827	4026	96
3.09-3.17	0.355	192	0.2863	3852	4044	96
3.17-3.26	0.3295	206	0.2599	3793	3999	94
3.26-3.35	0.3052	209	0.2445	3700	3909	92
3.35-3.46	0.2719	192	0.2373	3571	3763	89
3.46-3.58	0.2694	209	0.2259	3830	4039	95
3.59-3.73	0.2584	213	0.2129	3831	4044	95
3.73-3.9	0.2232	224	0.1853	3806	4030	94
3.9-4.1	0.2247	184	0.1685	3888	4072	95
4.1-4.36	0.1971	179	0.1584	3878	4057	95
4.36-4.7	0.1843	189	0.147	3838	4027	94
4.7-5.17	0.2177	250	0.1549	3846	4096	95
5.17-5.92	0.2052	239	0.163	3902	4141	95
5.92-7.45	0.2019	228	0.1674	3831	4059	93
7.46-74.17	0.1848	185	0.1634	4128	4313	94

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	4.8007	-0.4755	-1.1117	0.8684	0.8725	2.8742	-0.081	-0.2806	-0.6131	-0.1077	-0.0551	0.0041	0.2207	0.4454	0.086	1.1332	0.0659	-0.0514	0.435	0.0813	0.4407	-0.5696	-5.2939	37.2454
2	0.2964	0.4363	-0.4761	0.2043	-0.4631	0.8582	0.0459	0.082	-0.0507	-0.0165	0.0101	-0.0653	0.1449	0.0202	-0.0624	0.9867	0.0633	-0.06	0.677	-0.0352	0.434	12.2062	16.9746	26.3843
3	0.8892	-0.5901	-0.2172	0.3209	0.4826	1.1281	-0.1157	0.0756	-0.0846	0.0604	0.0251	-0.0444	0.6087	0.0487	0.0816	0.9807	0.0046	0.0099	0.7428	-0.0215	0.4381	20.576	17.5228	23.1818
4	0.4244	0.258	0.0184	1.1184	-0.3209	1.407	-0.024	-0.0289	-0.0888	0.0315	0.0001	-0.0543	0.0833	0.2446	0.0115	0.8722	0.0532	0.0436	0.7682	-0.0121	0.3777	35.7919	24.0082	17.1418
5	0.7484	-0.3525	-0.6541	1.961	-0.1526	1.779	0.0437	0.1722	-0.0303	-0.2423	-0.0566	0.0077	-0.1646	0.0527	0.0449	0.8992	-0.0106	0.0149	0.6879	-0.044	0.3289	27.2146	26.1868	1.6309
6	1.9213	0.863	0.0567	2.8226	1.4009	0.8047	-0.2543	0.0816	0.0008	0.2818	0.2359	-0.0822	-0.3673	0.4825	0.0596	0.9551	0.0725	0.0272	0.6333	-0.0244	0.4437	21.7248	41.3671	29.5462
7	0.2893	-0.089	0.2107	0.3484	0.1513	0.609	0.1362	0.0682	-0.0352	-0.3276	-0.0112	-0.0505	0.1327	0.0027	-0.0593	0.9779	0.0357	-0.0139	0.7576	-0.0157	0.3633	6.5109	17.1532	8.7878
8	0.5298	-0.1184	-0.0679	0.6124	-0.0328	0.2788	0.0227	0.0438	-0.0315	-0.059	0.0432	0.0243	0.2698	0.0002	-0.0465	0.9643	-0.0187	-0.0515	0.5622	-0.0112	0.401	-7.2897	0.0304	27.2106
9	1.8753	0.5324	-0.1624	1.3786	0.2414	1.5461	-0.1719	0.1714	-0.0615	-0.2322	0.1173	-0.0088	0.6888	-0.0795	-0.0315	0.9056	-0.0074	-0.0803	0.6103	-0.0098	0.3754	-17.1642	-6.4886	15.3897
10	2.9542	3.4748	-1.8882	7.5988	-3.4852	3.4675	-0.5136	0.4468	0.1324	-1.2719	0.6195	0.7211	1.0272	-0.416	-0.1042	1.1861	-0.1569	-0.153	0.8722	-0.0257	0.5128	-20.4683	-7.1423	10.8022
11	3.0158	0.8847	-0.4311	2.0092	-0.2564	2.9426	-0.2748	0.4165	-0.13	0.0611	0.4708	-0.0478	-0.1135	-0.2091	-0.2171	1.3534	0.107	0.0164	1.028	0.012	0.4482	19.0805	23.824	-9.7188
12	3.7839	3.9903	-0.2636	6.6067	-1.2235	0.3879	-0.249	0.2478	-0.0916	-0.923	0.1194	0.2793	0.1761	0.0742	0.1104	1.3678	0.0267	-0.1326	0.9582	-0.0002	0.4848	10.1117	12.085	-16.1619
13	6.0322	0.0292	-3.5077	0.6761	-0.5527	2.4657	-0.68	0.9542	-0.587	-0.6952	0.6239	0.117	-0.2252	-0.0509	0.243	1.2733	0.1394	-0.0647	0.8371	-0.1388	0.4782	13.9181	1.2231	-12.9733
14	4.7566	-1.0056	-1.8422	1.1625	-0.08	0.9431	-0.2286	-0.1809	0.0629	-0.6714	0.4001	0.1184	-0.0126	0.7704	-0.1185	1.1117	0.1628	-0.0181	0.7852	-0.1171	0.4031	24.8253	8.7224	-8.4951
15	3.7598	0.5126	-2.3986	1.3084	-1.0841	2.0271	0.0717	1.0337	-0.299	-0.4384	0.0073	0.012	0.4377	-0.2868	-0.1009	1.1918	-0.0485	-0.067	0.8647	-0.0655	0.4185	6.7538	6.5744	-7.9674
16	4.7451	1.026	-0.7391	0.4879	-0.6605	1.0783	-0.1843	0.6769	-0.5654	-0.3228	0.2404	-0.0572	1.2237	-0.4277	-0.059	1.1732	-0.1329	0.0448	0.9005	-0.1061	0.5249	2.6877	-9.306	-5.9269
17	1.8379	1.7614	1.1994	1.6876	1.1536	0.7692	-0.0316	0.8982	-0.8517	-0.0395	0.3269	-0.3949	0.4543	0.4088	-0.2477	1.4831	-0.0006	0.0904	0.6974	-0.2136	0.5877	20.5827	-13.6414	0.9546
18	4.2965	-0.1352	-1.3104	1.439	-0.5011	0.5777	-0.3424	0.1509	-0.3062	-0.4962	0.2435	-0.1532	0.5949	-0.1327	0.1214	1.212	0.0133	0.072	0.6642	-0.0827	0.4621	19.8579	-5.2165	2.097
19	7.0668	4.4374	-0.5221	8.2282	-0.8643	6.5643	-1.3205	-0.2174	-0.6837	0.1931	0.0763	-0.7998	1.3993	-1.068	1.1108	1.1286	0.2657	0.1739	0.8624	-0.0227	0.537	38.4971	-2.5216	12.4434
20	4.1741	0.0343	-1.3327	4.4292	-1.1773	3.0992	-0.566	0.4475	-0.554	-0.7654	0.3611	-0.594	0.2484	0.0493	0.1702	0.9434	0.176	0.0415	0.7094	-0.056	0.5434	42.496	1.29	2.5853
21	2.0705	0.6719	-0.6598	1.2719	-1.5725	1.9937	-0.4216	0.516	0.0214	-0.8351	0.0824	-0.1057	0.119	0.123	0.2182	1.0862	0.0652	0.254	0.8187	-0.0719	0.5714	44.3204	11.2444	-1.7076
22	6.487	-0.4132	-1.5076	5.3193	2.2576	1.2374	0.1715	0.1453	-0.6783	-0.7592	0.2984	0.0574	0.0537	-0.0972	-0.431	1.1879	0.1106	-0.1502	0.9166	0.0552	0.678	36.5102	20.7656	43.2401
23	6.7092	2.111	0.1638	3.8785	-1.8771	3.7247	0.189	0.7052	0.0093	0.8405	-0.2091	-0.5315	-0.0523	0.6185	0.0102	0.9258	-0.0599	-0.0837	1.1767	-0.0549	0.5601	45.8683	24.4016	32.9551
24	1.9701	2.8191	-2.1451	4.7794	-4.0931	3.7173	0.0201	-0.8654	-0.266	0.8991	-0.6939	-0.8272	-0.386	0.7471	0.7064	1.3214	0.1301	-0.1382	1.3866	0.1008	0.608	43.9681	11.4144	32.2732
25	2.0811	-0.8619	-0.9149	0.695	-0.2076	2.1982	-0.213	-0.8352	0.1294	1.0242	0.2581	0.1372	-0.1102	0.124	0.085	1.3801	0.0205	-0.0233	0.9328	-0.0174	0.6304	18.872	22.1261	45.638
26	0.8324	-0.6057	-0.8678	0.8611	0.0729	2.0755	-0.6804	-1.1855	-0.0314	1.1343	0.2012	-0.4052	0.0348	0.5622	0.1796	1.7094	0.0717	-0.0664	1.2333	0.0328	0.5909	24.52	17.6563	54.9484
27	4.5201	1.706	3.2133	0.7033	0.8543	4.4399	-0.724	-0.7365	0.2548	1.0045	0.4704	0.3385	1.2468	0.3284	0.3744	1.4279	0.28	0.1128	0.9343	-0.1107	0.5326	28.5301	22.3876	45.9803
28	0.3841	0.3982	-0.0062	0.7014	0.2618	0.2633	-0.0096	-0.2321	0.3066	1.0472	-0.1949	-0.2687	-0.0459	-0.3025	0.1662	0.9982	-0.0993	-0.0469	1.0546	0.0034	0.5591	27.5292	19.5053	43.0447
29	4.8772	-3.2237	-5.7081	2.2087	3.6956	6.6723	-0.9388	-1.1896	-0.2477	1.4212	0.6957	0.0092	1.0802	0.5295	0.3996	1.3626	0.043	-0.069	0.7364	0.0215	0.6931	14.8248	14.982	52.0254
30	5.6316	-1.5259	-4.4344	2.7988	1.5311	6.0449	-0.5566	0.6643	-0.7793	0.5782	-0.5857	0.2738	2.2985	-0.756	1.0906	1.3761	-0.0746	0.0773	1.0265	-0.0516	0.4783	7.9965	15.6619	45.2299
31	6.5918	-0.9565	-6.4855	0.1832	0.9845	6.3637	-1.1773	-0.3934	-0.5041	-0.0457	0.2087	0.1603	1.5	0.0221	0.9705	1.2171	0.025	0.0067	0.6513	-0.0178	0.7071	19.4665	9.675	42.4215
32	3.8074	0.0696	-0.8859	7.1362	-0.7342	0.2748	-0.4853	-1.8266	-0.074	2.098	-0.3887	0.2297	-1.2391	-0.5786	0.7664	1.4641	0.3819	-0.0582	1.5228	-0.1398	0.5525	27.9118	-2.0052	41.5065
33	0.3927	-0.3379	-0.5107	2.4256	1.296	2.8925	-0.1004	0.0816	-0.0274	-0.6791	0.0719	0.5176	-0.6735	-0.072	0.129	0.8122	0.0406	-0.1882	0.8	0.1373	0.6388	-30.4727	23.1341	36.3345
34	0.0484	-0.1503	-0.2116	0.3443	0.5293	0.9523	0.085	0.2513	-0.0264	-0.0709	-0.0097	-0.0138	0.0781	-0.2253	-0.0835	1.0327	0.0463	0.0291	0.6286	0.1003	0.4079	-9.857	35.3093	42.7585
35	0.6677	0.1161	-0.4581	0.2586	0.2609	0.6441	0.0789	0.1869	-0.0456	-0.1116	0.0292	0.0665	0.0608	-0.1493	-0.0971	0.9812	0.0779	0.0346	0.5678	0.0503	0.4369	-8.164	38.0361	51.3578
36	-0.0306	-0.0689	0.0198	0.5493	0.3447	1.018	0.0151	0.0167	0.0761	-0.0587	0.0183	0.062	-0.0047	-0.2516	-0.0276	1.0027	-0.0004	0.0497	0.6272	0.0355	0.4138	-8.8461	45.1835	50.8562
37	2.9496	0.1367	-0.2061	0.2059	-0.1796	1.5512	-0.0194	0.4959	-0.0534	-0.255	0.0328	0.1562	-0.2861	-0.2811	-0.0187	1.1399	0.1782	0.0101	0.6201	-0.0063	0.4645	-12.7535	57.5842	48.3033
38	1.4555	-0.7032	1.0464	1.5314	-0.8347	2.7124	-0.0375	0.1703	0.2054	-0.192	-0.0494	0.0355	-0.5149	0.1478	0.0604	1.0038	0.0441	0.0625	0.4008	-0.0083	0.4128	3.7527	61.1348	56.5124
39	0.5226	-0.0529	-0.0746	0.2892	-0.0045	0.6811	-0.141	-0.1513	0.0719	0.063	0.0978	-0.0145	0.0344	0.1351	0.0149	1.0573	0.0313	0.0121	0.5423	-0.0346	0.4007	0.8928	57.2007	70.102
40	3.8457	0.3813	-1.2544	3.627	0.0751	2.5739	0.0193	0.6096	0.2135	-0.2134	-0.1054	-0.2945	-0.3892	0.2217	0.022	0.867	0.008	-0.0003	0.4875	-0.0706	0.3336	15.0552	47.656	44.7316
41	0.464	0.5145	-0.2092	0.8635	-0.5157	0.3402	0.0715	-0.3213	0.0172	0.115	0.067	0.0347	-0.0497	0.1019	-0.1631	1.0432	-0.0066	0.0119	0.6143	-0.0205	0.3666	-1.4684	28.3945	63.1562
42	0.7434	-0.0115	-0.3972	0.7236	0.0776	0.2705	0.0488	-0.0019	-0.0167	0.0879	0.0654	0.0626	0.0039	-0.1151	-0.1197	0.9302	0.0334	-0.0011	0.4985	0.0699	0.3812	-16.9766	23.2877	50.7033
43	0.9443	-0.0126	-0.2746	0.7976	-0.0178	0.5798	0.0452	-0.0463	0.0147	0.2037	0.0532	0.1037	0.1527	-0.1853	-0.1022	0.6917	0.0335	0.0212	0.5345	0.0673	0.3666	-27.048	16.6624	51.5499
44	0.9334	-0.5163	0.8864	1.4942	1.0097	2.5097	-0.0213	0.0401	-0.1742	0.3315	0.1162	0.3209	0.3717	0.3083	-0.0191	1.0483	-0.0354	0.052	0.5666	0.0597	0.4533	-30.978	0.8983	57.4259
45	3.7686	2.6925	0.8713	5.6802	2.8183	7.2937	0.1254	-0.0921	0.077	0.336	0.1017	-0.3045	-1.0306	-0.5373	-0.1477	1.2436	-0.0417	0.0506	0.7091	-0.0441	0.4948	-2.6561	43.5003	83.7275
46	8.3752	3.0404	3.4534	2.6047	2.2084	2.0375	0.7307	-0.6894	-0.82	0.6028	-0.3711	-0.1095	-0.5637	-0.1607	-0.4019	1.2556	0.0019	0.0902	0.7052	0.0996	0.5131	-13.7833	34.4953	89.9586
47	1.4025	0.1545	0.861	2.1087	0.9613	0.8664	0.1181	-0.2509	-0.0198	0.048	-0.0727	0.1041	-0.1157	-0.2541	-0.0497	1.0705	0.0575	0.1488	0.6219	0.0195	0.4558	-23.8561	34.9687	82.6777
48	1.3866	0.2609	-0.6968	0.4197	0.7397	2.3113	0.0832	0.0242	0.0945	0.4833	-0.2431	0.4229	-0.4976	-0.3272	0.1482	0.7293	0.1339	0.1423	0.7096	0.0349	0.6183	-33.4684	45.4806	70.721
49	8.7708	-5.2265	-4.0209	4.6898	4.8435	5.9468	0.0446	0.272	1.1602	-0.9215	0.6192	0.9441	-1.3844	-0.1309	-0.7424	1.0113	0.0832	0.0833	0.4898	0.1771	0.8285	-26.3	66.009	71.6436
50	5.2142	-1.8298	-0.753	1.7912	2.0977	3.1662	-0.4484	-0.2743	0.7928	-0.3668	-0.0081	0.2843	0.6389	0.4089	0.3135	1.0861	0.1415	0.0601	0.4703	-0.0013	0.7567	-16.0041	68.6793	75.5029
51	0.959	-0.2437	0.1172	1.9856	0.5821	0.1997	0.1613	0.1809	-0.0158	-0.6173	0.1626	0.4268	-0.6283	-0.6369	-0.4125	1.5017	0.0698	-0.0569	0.8216	0.0781	0.6654	-4.195	67.5604	37.7456
52	9.8907	1.09	5.4676	1.0951	1.5543	8.3604	-1.0929	0.7115	1.1353	-0.8714	0.5824	0.1622	-0.1551	-0.2414	0.4893	1.8502	-0.008	-0.1881	0.9134	0.1258	0.7153	-16.0133	68.2296	41.9431
53	4.1302	-1.5189	4.4825	4.5629	-4.1753	6.4592	0.2654	-0.6046	-0.4912	-0.2927	0.7269	0.1791	-0.246	-0.7458	-1.0516	1.3835	0.0032	-0.0019	0.8734	0.1251	0.5558	-6.5251	46.823	32.9629
54	4.1185	-5.8531	1.2476	8.6461	-1.1228	1.673	-0.3605	0.5358	0.1441	1.3029	-0.1629	-0.8665	0.2365	0.3268	0.5213	1.1912	0.0593	-0.1966	0.8781	-0.1378	0.8465	-1.6162	41.4211	24.4034
55	3.0716	-4.0458	2.9445	5.3443	-3.8981	2.8547	-0.8435	0.6593	0.6767	-0.8121	-0.3267	-0.0812	0.0316	-1.6148	1.1428	1.4812	0.2661	-0.0248	1.4456	-0.0629	0.619	-8.7433	49.4849	19.0855
56	1.1615	0.0044	0.2646	1.2048	0.0273	2.135	-0.234	0.5454	0.0267	-0.2372	0.045	0.0156	-0.4228	-0.3727	0.1906	1.3279	0.079	0.0509	0.9518	0.0581	0.5552	-8.0391	43.6473	27.5117
57	0.7378	-1.2218	-0.1649	2.106	0.2691	0.0374	-0.3625	0.2053	-0.3282	0.1314	0.2158	0.4171	0.3824	-0.1548	0.1922	1.1232	0.0486	0.052	1.2088	-0.1317	0.6516	-16.9273	44.3133	31.6512
58	4.2348	2.6182	3.4098	4.6052	-1.1741	8.2391	-0.1425	2.127	0.4231	-2.9622	0.3504	1.2034	-0.0483	1.1479	-0.2483	1.5876	0.1342	-0.0508	1.0749	0.1716	0.6929	-27.3965	51.829	33.3308

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 12 through 45 )	A	12 - 45
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 46 through 161 )	A	46 - 161
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 162 through 260 )	A	162 - 260
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 261 through 441 )	A	261 - 441
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 442 through 526 )	A	442 - 526
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 4 through 36 )	B	4 - 36
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 37 through 108 )	B	37 - 108
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 109 through 312 )	B	109 - 312
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 313 through 371 )	B	313 - 371
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 372 through 395 )	B	372 - 395
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 2 through 10 )	C	2 - 10
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 11 through 25 )	C	11 - 25
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 26 through 40 )	C	26 - 40
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 41 through 53 )	C	41 - 53
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 54 through 72 )	C	54 - 72
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 73 through 87 )	C	73 - 87
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 88 through 104 )	C	88 - 104
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 105 through 144 )	C	105 - 144
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 145 through 152 )	C	145 - 152
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 153 through 160 )	C	153 - 160
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 161 through 168 )	C	161 - 168
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 3 through 10 )	D	3 - 10
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 11 through 24 )	D	11 - 24
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 25 through 36 )	D	25 - 36
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 37 through 54 )	D	37 - 54
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 55 through 63 )	D	55 - 63
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 64 through 74 )	D	64 - 74
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 75 through 82 )	D	75 - 82
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 83 through 95 )	D	83 - 95
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 96 through 106 )	D	96 - 106
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 107 through 125 )	D	107 - 125
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 126 through 133 )	D	126 - 133
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 12 through 45 )	E	12 - 45
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 46 through 96 )	E	46 - 96
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 97 through 161 )	E	97 - 161
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 162 through 260 )	E	162 - 260
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 261 through 331 )	E	261 - 331
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 332 through 375 )	E	332 - 375
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 376 through 526 )	E	376 - 526
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 4 through 36 )	F	4 - 36
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 37 through 66 )	F	37 - 66
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 67 through 147 )	F	67 - 147
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 148 through 344 )	F	148 - 344
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 345 through 395 )	F	345 - 395
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 2 through 10 )	G	2 - 10
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 11 through 25 )	G	11 - 25
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 26 through 87 )	G	26 - 87
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 88 through 152 )	G	88 - 152
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 153 through 160 )	G	153 - 160
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 161 through 169 )	G	161 - 169
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 3 through 24 )	H	3 - 24
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 25 through 36 )	H	25 - 36
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 37 through 45 )	H	37 - 45
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 46 through 54 )	H	46 - 54
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 55 through 63 )	H	55 - 63
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 64 through 107 )	H	64 - 107
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 108 through 125 )	H	108 - 125
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 126 through 132 )	H	126 - 132

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