PDB-5d4t: SeMet-labelled HcgC from Methanocaldococcus jannaschii in space g...

ID or keywords:

Entry

Database: PDB / ID: 5d4t

Title

SeMet-labelled HcgC from Methanocaldococcus jannaschii in space group P212121

Components

Uncharacterized protein MJ0489

Keywords

UNKNOWN FUNCTION / Rossmann-like fold

Function / homology

FeGP cofactor biosynthesis protein, methyltransferase HcgC / FeGP cofactor biosynthesis protein, methyltransferase HcgC / Uncharacterized protein MJ0489

Function and homology information

Biological species

Methanocaldococcus jannaschii (archaea)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.9 Å

Authors

Fujishiro, T. / Ermler, U. / Shima, S.

Funding support

Japan,

Germany, 2items

Citation

Journal: Angew.Chem.Int.Ed.Engl. / Year: 2016
Title: Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Authors: Fujishiro, T. / Bai, L. / Xu, T. / Xie, X. / Schick, M. / Kahnt, J. / Rother, M. / Hu, X. / Ermler, U. / Shima, S.

History

Deposition	Aug 9, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Jul 20, 2016	Provider: repository / Type: Initial release
Revision 1.1	Aug 10, 2016	Group: Database references

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5d4t.cif.gz	794.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5d4t_validation.pdf.gz	508.5 KB	Display	wwPDB validaton report
Full document	5d4t_full_validation.pdf.gz	548.1 KB	Display
Data in XML	5d4t_validation.xml.gz	68.4 KB	Display
Data in CIF	5d4t_validation.cif.gz	90.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/d4/5d4t ftp://data.pdbj.org/pub/pdb/validation_reports/d4/5d4t	HTTPS FTP

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Related structure data

Related structure data	5d4uC 5d4vC 5d5oC 5d5tC C: citing same article (ref.)
Similar structure data	5d5t-1 5d5t-2 5d5o-1 2d5c-d 5fwn-d 5a9s-d 5d5o-4 3ip3-4 2ev9-d 3w6z-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 - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Uncharacterized protein MJ0489

B: Uncharacterized protein MJ0489

C: Uncharacterized protein MJ0489

D: Uncharacterized protein MJ0489

E: Uncharacterized protein MJ0489

F: Uncharacterized protein MJ0489

G: Uncharacterized protein MJ0489

H: Uncharacterized protein MJ0489

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

1

A: Uncharacterized protein MJ0489

B: Uncharacterized protein MJ0489

defined by author&software
61.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Uncharacterized protein MJ0489

D: Uncharacterized protein MJ0489

defined by author&software
61.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Uncharacterized protein MJ0489

F: Uncharacterized protein MJ0489

defined by author&software
61.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Uncharacterized protein MJ0489

H: Uncharacterized protein MJ0489

defined by author&software
61.7 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	141.430, 145.000, 150.550
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 segid A
2	1	chain B and segid A
3	1	chain C and segid A
4	1	chain D and segid A
5	1	chain E and segid A
6	1	chain F and segid A
7	1	chain G and segid A
8	1	chain H and segid A

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID
1	1	1	chain A and segid A	A
2	1	1	chain B and segid A	B
3	1	1	chain C and segid A	C
4	1	1	chain D and segid A	D
5	1	1	chain E and segid A	E
6	1	1	chain F and segid A	F
7	1	1	chain G and segid A	G
8	1	1	chain H and segid A	H

#1: Protein	Uncharacterized protein MJ0489 / HcgC Mass: 30847.480 Da / Num. of mol.: 8 / Fragment: Rossmann-like domain, residues 2-268 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Methanocaldococcus jannaschii (archaea) Gene: MJ0489 / Plasmid: pET24b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q57913
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 11 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

Uncharacterized protein MJ0489 / HcgC

Mass: 30847.480 Da / Num. of mol.: 8 / Fragment: Rossmann-like domain, residues 2-268
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Methanocaldococcus jannaschii (archaea)
Gene: MJ0489 / Plasmid: pET24b / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q57913

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 11 / 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: 3.13 Å³/Da / Density % sol: 60.73 %
Crystal grow	Temperature: 281 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 25 % (w/v) PEP426, 0.1 M Tris-HCl

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2	100	1

Diffraction source

Source	Site	Beamline	ID	Wavelength (Å)
SYNCHROTRON	SLS	X10SA	1	0.979
SYNCHROTRON	SLS	X10SA	2	0.971

Detector

Type	ID	Detector	Date
PSI PILATUS 6M	1	PIXEL	Oct 13, 2014
PSI PILATUS 6M	2	PIXEL	Oct 13, 2014

Radiation

ID	Monochromator	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	A double-crystal Si(111) monochromator	MAD	M	x-ray	1
2	A double-crystal Si(111) monochromator	MAD	M	x-ray	2

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.979	1
2	0.971	1

Reflection

Resolution: 2.9→50 Å / Num. obs: 132512 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 7.4 % / B_iso Wilson estimate: 81.17 Å² / R_merge F obs: 0.999 / R_merge(I) obs: 0.13 / R_rim(I) all: 0.14 / Χ²: 1.114 / Net I/σ(I): 11.49 / Num. measured all: 978478

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Highest resolution (Å)	R_merge F obs	R_merge(I) obs	Mean I/σ(I) obs	Num. measured obs	Num. possible	Num. unique obs	R_rim(I) all	% possible all
2.9-3		0.72	1.595	1.58	97882	12841	12837	1.711	100
3-3.2		0.89	0.942	2.55	157898	21035	21018	1.012	99.9
3.2-3.5		0.966	0.473	4.41	165603	23257	23239	0.511	99.9
3.5-4		0.99	0.237	8.3	186704	24921	24906	0.255	99.9
4-4.7		0.998	0.094	16.67	140172	19395	19391	0.102	100
4.7-5.9		0.999	0.072	21.09	117178	15389	15387	0.078	100
5.9-8		0.999	0.058	24.82	67388	9437	9434	0.063	100
8-12		1	0.033	39.36	32504	4453	4449	0.035	99.9
	12	1	0.032	44.13	13149	1885	1851	0.035	98.2

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Phasing

Phasing	Method: MAD

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Processing

Software

Name	Version	Classification
XSCALE		data scaling
SHARP		phasing
XDS		data reduction
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
PHENIX		model building

Refinement

Method to determine structure:

MAD / Resolution: 2.9→48.563 Å / SU ML: 0.4 / Cross valid method: FREE R-VALUE / σ(F): 1.14 / Phase error: 30.65 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2589	3494	5.06 %
R_work	0.2279	65561	-
obs	0.2294	69055	99.81 %

Solvent computation

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

Displacement parameters

B_iso max: 196.74 Å² / B_iso mean: 86.3585 Å² / B_iso min: 42.7 Å²

Refinement step

Cycle: final / Resolution: 2.9→48.563 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15758	0	0	11	15769
B_iso mean	-	-	-	55.12	-
Num. residues	-	-	-	-	1954

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.015	16066
X-RAY DIFFRACTION	f_angle_d	1.663	21733
X-RAY DIFFRACTION	f_chiral_restr	0.071	2548
X-RAY DIFFRACTION	f_plane_restr	0.009	2739
X-RAY DIFFRACTION	f_dihedral_angle_d	12.867	5963

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	2	B	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	3	C	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	4	D	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	5	E	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	6	F	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	7	G	9350	X-RAY DIFFRACTION	10.469	TORSIONAL
1	8	H	9350	X-RAY DIFFRACTION	10.469	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 25

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.9-2.9397	0.3828	159	0.3573	2570	2729	100
2.9397-2.9817	0.4109	144	0.3546	2556	2700	100
2.9817-3.0262	0.3837	128	0.3284	2631	2759	100
3.0262-3.0735	0.3338	145	0.3104	2589	2734	100
3.0735-3.1239	0.3166	155	0.3025	2566	2721	100
3.1239-3.1777	0.3023	136	0.3002	2603	2739	100
3.1777-3.2355	0.3412	132	0.2899	2590	2722	100
3.2355-3.2977	0.3135	148	0.305	2594	2742	100
3.2977-3.365	0.2812	146	0.2811	2609	2755	100
3.365-3.4382	0.286	132	0.2795	2598	2730	100
3.4382-3.5181	0.305	121	0.2604	2600	2721	100
3.5181-3.6061	0.2666	142	0.2378	2609	2751	100
3.6061-3.7035	0.2656	131	0.2309	2626	2757	100
3.7035-3.8125	0.2677	154	0.2311	2587	2741	100
3.8125-3.9355	0.2476	147	0.2366	2604	2751	100
3.9355-4.0761	0.281	150	0.222	2615	2765	100
4.0761-4.2392	0.2246	147	0.2062	2605	2752	100
4.2392-4.432	0.2285	151	0.1823	2619	2770	100
4.432-4.6655	0.2213	111	0.1764	2657	2768	100
4.6655-4.9575	0.2012	144	0.1824	2642	2786	100
4.9575-5.3399	0.2493	145	0.1939	2633	2778	100
5.3399-5.8764	0.2288	133	0.2181	2666	2799	100
5.8764-6.7248	0.2354	129	0.2265	2692	2821	100
6.7248-8.4653	0.2377	138	0.2112	2718	2856	100
8.4653-48.57	0.2527	126	0.2157	2782	2908	98

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	2.3001	-1.1286	-0.7206	2.0105	1.3859	3.5094	-0.0811	0.3229	0.2646	-1.4317	0.2792	-0.4085	-1.1482	0.341	-0.1265	0.7243	-0.1308	-0.0281	0.5728	-0.0201	0.447	76.4215	128.6895	63.5572
2	7.4585	-0.5181	-0.7738	4.2666	2.4665	4.0736	-0.1286	-0.0457	0.693	0.0728	0.1674	-0.6953	-0.8009	0.0722	0.0558	0.7885	-0.1044	-0.0812	0.6723	-0.0892	0.7369	86.5757	141.6902	81.2982
3	4.8731	2.7659	-1.025	7.3648	0.7251	2.5875	-0.1224	-0.4719	0.5962	0.3685	-0.3666	0.9931	-0.2834	0.0126	0.42	0.7175	-0.0604	-0.0053	0.5974	-0.2117	0.6857	71.4637	134.7688	85.8429
4	0.2748	-0.2367	0.3831	4.8856	1.6455	3.2539	-0.1275	-0.0194	0.3298	0.1448	0.0735	0.0859	0.0511	0.314	0.0861	0.6478	-0.0263	0.0836	0.7287	-0.121	0.5828	75.885	120.3044	65.4742
5	0.9097	-0.0752	-0.5253	8.9917	5.0824	5.2968	0.0519	-0.1709	-0.0696	0.8602	0.1329	-0.3698	0.5994	0.2144	-0.3304	0.5086	0.0959	-0.0987	0.5643	-0.1124	0.5043	78.0082	90.8003	67.0392
6	6.5788	-1.5653	-3.8417	5.2847	0.4198	2.8323	0.3755	0.117	-0.3167	-0.411	-0.2733	-0.063	0.0105	0.5974	-0.0665	0.5434	0.0272	0.0115	0.5688	-0.0762	0.4733	85.4175	82.4153	51.312
7	4.5539	-2.6806	0.5422	5.7282	-1.1766	0.8295	0.1971	0.498	-0.2152	-0.339	-0.4146	0.4174	0.3751	-0.0756	0.2143	0.5832	0.0138	0.0016	0.5883	-0.2071	0.6049	67.9538	90.8308	51.598
8	2.3251	0.972	1.4477	5.4885	1.8217	2.933	-0.0068	0.1399	-0.0934	-0.0906	-0.1224	-0.0838	-0.0355	-0.1257	0.0636	0.5081	0.0295	-0.015	0.5154	-0.1364	0.4952	75.8856	105.0947	71.087
9	3.9293	-0.8954	-0.3284	4.8554	2.8776	3.9726	0.1241	-0.9128	0.9825	1.1633	-0.5824	0.6444	0.3399	-0.2843	0.5225	0.7301	-0.0631	0.2725	0.9111	-0.2908	0.8127	43.2102	119.6967	90.7887
10	5.5764	-2.7475	-3.5057	5.9464	-0.6957	5.3421	0.1917	-0.7044	0.3162	0.1627	-0.4571	1.1482	-0.4464	-1.2322	-0.061	0.8482	-0.0435	0.0217	1.3365	-0.6646	1.5074	34.356	134.1706	93.6574
11	2.3885	0.0774	-1.3287	2.9129	2.3456	8.7825	0.067	-0.2789	0.9462	0.2953	0.1124	0.5412	-0.7213	0.0394	-0.2519	0.6849	-0.0707	0.0583	0.8344	-0.4108	1.1509	49.7021	136.7357	87.3583
12	2.7225	1.9421	-0.0754	4.5152	2.5855	3.2279	0.0093	-0.288	0.6545	0.4145	0.148	0.0381	0.0974	0.0512	-0.119	0.6155	-0.0223	0.0444	0.6327	-0.2014	0.5607	43.6561	113.0551	78.452
13	1.2611	0.0896	-0.8728	5.9259	3.9455	4.4648	-0.2678	0.4609	0.0679	-0.9035	0.0272	0.4238	-0.3833	-0.0178	0.1727	0.6533	0.051	-0.2075	0.7453	-0.0948	0.668	40.4231	107.2955	50.2693
14	5.1787	2.5353	0.8398	7.1002	-0.9317	1.8197	-0.0094	0.5023	0.4847	-0.0511	-0.0922	0.7049	0.1086	-0.8613	0.0886	0.6379	0.0364	0.0099	0.9172	-0.2229	0.62	30.4333	94.1332	48.7369
15	9.2521	1.5665	2.1705	3.6686	2.4774	5.4119	0.0558	-0.1411	-0.4221	0.1874	-0.0332	0.1775	0.486	-0.1721	-0.0047	0.6361	0.0294	0.084	0.6952	-0.0846	0.3688	43.7027	86.6365	52.2699
16	2.5493	-0.3746	0.4487	5.7197	2.4483	3.1397	-0.0281	0.1324	0.0644	0.0037	0.1074	0.1516	-0.0636	-0.2111	-0.1535	0.4992	0.0388	-0.0608	0.5326	-0.0718	0.4277	44.3493	111.6414	61.0838
17	1.7335	-0.4946	0.2503	3.5527	-3.3553	2.4708	0.1474	0.6067	0.4478	-1.2565	-0.6949	-1.1557	1.1134	0.2955	0.282	0.9551	0.2797	0.2593	1.0384	0.1036	0.8214	92.1777	113.1081	-11.2776
18	1.4933	-0.3497	-0.8102	3.7434	-0.4405	0.6184	-0.2307	1.6609	0.1987	-0.8537	-0.4174	-0.5899	0.3782	2.4829	0.5542	0.9796	0.1032	0.3154	2.0473	0.6555	1.4335	97.4282	130.534	-21.2859
19	3.8264	2.9594	-0.0181	2.4704	1.2485	3.2902	-0.3907	0.2212	-1.0539	-0.2596	0.3543	-2.2511	-1.9578	-0.162	0.3669	1.2173	0.0022	0.0455	1.6292	0.962	2.2686	102.0805	141.8335	-18.0017
20	2.9817	0.9518	-1.8206	2.181	-0.9142	3.5369	0.1672	0.3018	1.1	-0.5216	-0.1543	-0.562	-0.4039	-0.0219	0.1344	0.7143	0.1263	0.152	0.8726	0.2876	1.1579	84.8306	136.1184	-10.4413
21	1.5612	1.5348	-1.0588	2.1914	-4.7271	3.755	-0.4089	0.2378	0.5391	0.1691	0.1391	-0.1159	0.1247	-0.0672	-0.0105	0.7436	0.1097	0.0011	0.7345	0.1697	0.8267	87.3667	113.5255	-0.8744
22	2.4615	0.4641	0.4337	4.2882	-0.1767	1.9588	0.6223	-0.2442	0.8611	0.0088	-0.8016	-0.201	0.2135	0.5578	0.0535	0.6052	0.151	0.1543	0.6867	-0.022	0.7477	95.7057	112.836	1.9565
23	4.6679	-1.5954	0.356	2.0565	1.0167	5.8745	0.3983	-0.5332	1.5459	1.079	-0.2817	-0.6425	0.3095	1.2397	0.0206	0.8478	0.0088	0.2082	1.1557	0.0968	0.8115	107.6186	119.7756	-2.0138
24	1.9842	-1.0432	1.3063	2.8471	-1.734	2.888	0.386	0.6224	0.0594	-0.674	-0.3221	-0.0611	0.3919	0.1421	-0.0176	0.7704	0.1469	0.1821	0.8162	-0.0151	0.6184	86.5705	110.5614	-7.8852
25	3.1984	-1.1758	-0.1526	8.863	-6.822	6.6858	-0.3207	0.0755	0.3313	1.3405	-0.4937	-0.8977	-1.2749	-0.0963	0.5441	0.6864	0.0607	-0.0736	0.5089	-0.161	0.6907	94.0768	113.6286	20.9035
26	5.4204	-4.1443	1.9226	7.0669	-3.0654	2.0052	-1.2142	-0.2005	0.248	1.3131	-0.3374	-0.0568	-0.3101	0.7555	0.8175	0.7174	0.1201	0.0352	0.9421	-0.0781	0.6374	98.9538	92.8184	33.6591
27	5.1891	-0.6426	-2	8.4051	-1.6204	5.9027	-0.2748	-0.3925	0.1525	0.3387	-0.3352	-0.7155	0.3667	0.8994	0.2318	0.4879	0.1078	0.0458	0.6679	0.087	0.8247	105.3971	93.6775	26.3156
28	3.6505	-1.6558	0.6848	1.8146	-1.7576	4.0899	0.0454	0.4638	-0.2865	-0.3599	-0.3453	-0.2834	0.2993	0.2413	0.3529	0.6636	0.0959	0.0753	0.7659	-0.145	0.5576	90.3097	89.3758	22.2981
29	4.8674	-6.991	4.525	2.1863	-4.5205	8.3985	0.0936	-1.2484	-0.2956	-1.2139	0.4643	0.275	0.6773	-0.5837	-0.5059	0.6451	-0.0481	0.1841	0.5456	0.0534	0.7961	87.8926	112.7428	11.3576
30	4.727	-0.8568	3.3625	6.8025	-3.349	3.2642	0.3352	0.994	-0.7579	-0.1498	-0.2823	-0.1678	0.5501	0.6131	0.1003	0.7193	0.0968	0.142	0.7882	-0.1144	0.6897	101.1706	111.4255	8.3807
31	1.7588	0.7898	-0.9957	8.6879	-5.8387	5.0325	0.1041	-0.0741	0.3396	0.9743	0.0926	-0.0415	-0.6408	0.008	-0.168	0.6145	0.0261	-0.031	0.6508	-0.1783	0.6695	88.2376	116.3179	18.1625
32	0.8131	0.5288	1.2173	5.4991	-4.0765	4.6804	-0.1169	-0.3692	0.4616	0.2363	0.1402	0.5873	-0.6264	-0.1893	-0.1296	0.712	0.1259	0.0868	0.4876	-0.1325	0.7203	58.0371	133.8674	7.3713
33	4.0568	-2.1355	1.7517	7.2056	-4.4356	8.517	-0.1474	-0.7041	0.2674	-0.1499	0.5795	1.5853	-0.6312	-0.8939	-0.4213	0.5394	0.0158	-0.0264	0.6121	0.0508	0.9877	47.5976	139.6488	-4.4093
34	5.2982	-2.8609	1.4763	8.9823	-1.7029	4.604	0.0354	0.7094	-0.0187	-0.8552	-0.232	0.5193	0.059	0.1328	0.1988	0.5003	-0.0553	0.0212	0.5476	-0.0264	0.5224	62.3985	136.513	-10.4126
35	1.85	-3.3145	3.2224	9.4169	-9.355	2.2719	0.2166	-0.011	0.708	-1.0126	-0.4079	0.0495	1.2484	-0.1186	0.2371	0.6966	0.0389	-0.0239	0.61	-0.0021	0.5714	64.9978	118.9884	8.1978
36	2.6511	-0.9361	-0.1749	6.4075	-3.2705	4.6265	0.2354	0.5109	-0.1896	-0.772	0.274	1.1552	0.8684	-0.9888	-0.5457	0.5468	-0.0546	-0.0228	0.6588	-0.0944	0.5917	51.7637	117.0211	6.8491
37	1.2128	-0.1971	-0.7	6.2686	-3.1177	3.3842	-0.1371	-0.4938	0.1589	0.9132	-0.0853	-0.3103	-0.4595	0.256	0.2764	0.5596	-0.0611	-0.0187	0.4967	-0.108	0.4483	65.5063	124.5992	13.2562
38	1.0765	0.9164	-1.3666	7.4453	-5.3522	6.2952	-0.1711	0.0872	-0.1735	-1.623	0.1301	0.0506	1.7172	-0.2683	-0.0506	0.8715	-0.0977	-0.0514	0.6466	-0.1476	0.5243	58.3592	91.8802	7.9143
39	7.8663	0.1374	-1.8441	4.6953	-7.0227	2.5229	0.3623	0.6674	0.2673	-0.2866	-0.1945	0.03	0.7912	-0.4275	-0.1846	0.8516	-0.0368	0.0891	0.5573	-0.1259	0.5338	50.8668	83.0934	21.6899
40	8.0814	7.3454	-1.2302	8.982	-0.8878	1.418	0.2604	-1.069	-0.0453	0.7802	-0.4964	-0.3261	0.0746	0.0744	0.2315	0.6823	0.068	-0.0076	0.6398	-0.0065	0.55	67.0028	89.3209	27.0274
41	0.6635	-0.4824	0.3961	2.5128	-2.7571	3.0839	-0.0153	-0.1022	0.0658	-0.4047	-0.2769	-0.1146	0.1522	-0.1556	0.3791	0.744	0.0164	0.0023	0.4888	-0.1376	0.5325	63.8273	104.4216	8.2307
42	1.9243	-0.4489	1.191	5.8434	-5.2283	2.4883	-0.052	0.2405	-0.0875	-0.6909	0.0469	0.0996	0.6397	0.0953	-0.0269	0.7874	0.0186	-0.1387	0.5374	-0.2261	0.528	59.3691	102.4656	3.1416

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 13 through 42 )	A
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 43 through 116 )	A
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 117 through 184 )	A
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 185 through 268 )	A
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 13 through 66 )	B
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 67 through 116 )	B
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 117 through 184 )	B
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 185 through 268 )	B
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 13 through 55 )	C
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 56 through 106 )	C
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 107 through 184 )	C
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 185 through 268 )	C
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 13 through 55 )	D
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 56 through 105 )	D
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 106 through 166 )	D
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 167 through 268 )	D
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 13 through 41 )	E
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 42 through 92 )	E
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 93 through 116 )	E
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 117 through 184 )	E
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 185 through 202 )	E
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 203 through 221 )	E
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 222 through 233 )	E
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 234 through 268 )	E
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 13 through 41 )	F
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 42 through 55 )	F
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 56 through 105 )	F
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 106 through 184 )	F
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 185 through 202 )	F
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 203 through 233 )	F
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 234 through 268 )	F
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 13 through 55 )	G
33	X-RAY DIFFRACTION	33	chain 'G' and (resid 56 through 105 )	G
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 106 through 184 )	G
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 185 through 202 )	G
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 203 through 233 )	G
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 234 through 268 )	G
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 13 through 59 )	H
39	X-RAY DIFFRACTION	39	chain 'H' and (resid 60 through 116 )	H
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 117 through 166 )	H
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 167 through 221 )	H
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 222 through 268 )	H

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