PDB-3ukf: CRYSTAL STRUCTURE OF UDP-galactopyranose mutase from Aspergillus ...

ID or keywords:

Entry

Database: PDB / ID: 3ukf

Title

CRYSTAL STRUCTURE OF UDP-galactopyranose mutase from Aspergillus fumigatus in complex with UDPgalp (reduced)

Components

UDP-galactopyranose mutase

Keywords

ISOMERASE / FLAVOENZYME / FADH2

Function / homology

Function and homology information

UDP-galactopyranose mutase / UDP-galactopyranose mutase activity / nucleotide binding
Similarity search - Function

Biological species

Aspergillus fumigatus (mold)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Van Straaten, K.E. / Sanders, D.A.R.

Citation

Journal: J.Biol.Chem. / Year: 2012
Title: Structural Insight into the Unique Substrate Binding Mechanism and Flavin Redox State of UDP-galactopyranose Mutase from Aspergillus fumigatus.
Authors: van Straaten, K.E. / Routier, F.H. / Sanders, D.A.

History

Deposition	Nov 9, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 22, 2012	Provider: repository / Type: Initial release
Revision 1.1	Mar 7, 2012	Group: Database references
Revision 1.2	Jul 18, 2012	Group: Database references
Revision 1.3	Nov 8, 2017	Group: Refinement description / Category: software / Item: _software.name

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3ukf.cif.gz	1.6 MB	Display	PDBx/mmCIF format
PDB format	pdb3ukf.ent.gz	1.4 MB	Display	PDB format
PDBx/mmJSON format	3ukf.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	3ukf_validation.pdf.gz	4.7 MB	Display	wwPDB validaton report
Full document	3ukf_full_validation.pdf.gz	4.9 MB	Display
Data in XML	3ukf_validation.xml.gz	162.4 KB	Display
Data in CIF	3ukf_validation.cif.gz	206.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uk/3ukf ftp://data.pdbj.org/pub/pdb/validation_reports/uk/3ukf	HTTPS FTP

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Related structure data

Related structure data	3ukaC 3ukhC 3ukkC 3uklC 3ukpC 3ukqC C: citing same article (ref.)
Similar structure data	3ukp-1 3ukl-1 3ukl-2 3ukp-2 3uth-d 3utf-d 4u8p-d 3utg-d 3uka-d 3ukk-d 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

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: UDP-galactopyranose mutase

B: UDP-galactopyranose mutase

C: UDP-galactopyranose mutase

D: UDP-galactopyranose mutase

E: UDP-galactopyranose mutase

F: UDP-galactopyranose mutase

G: UDP-galactopyranose mutase

H: UDP-galactopyranose mutase

hetero molecules

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

1

A: UDP-galactopyranose mutase

H: UDP-galactopyranose mutase

hetero molecules

C: UDP-galactopyranose mutase

F: UDP-galactopyranose mutase

hetero molecules

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

2

B: UDP-galactopyranose mutase

D: UDP-galactopyranose mutase

E: UDP-galactopyranose mutase

G: UDP-galactopyranose mutase

hetero molecules

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

Unit cell

Length a, b, c (Å)	72.083, 129.338, 175.077
Angle α, β, γ (deg.)	89.97, 103.61, 90.14
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	chain A and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
2	1	1	chain B and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
3	1	1	chain C and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
4	1	1	chain D and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
5	1	1	chain E and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
6	1	1	chain F and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
7	1	1	chain G and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)
8	1	1	chain H and (resseq 2:353 or resseq 365:500 ) and (not element H) and (not element D)

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.999995, -0.00311, -0.000747), (-0.003109, 0.999995, -0.000859), (0.00075, -0.000857, -0.999999)	-9.85739, -64.668297, 36.394699
2	given	(-0.880785, 0.029741, -0.472581), (0.146501, -0.931942, -0.331696), (-0.450283, -0.361386, 0.816484)	24.8929, 53.872299, 41.362099
3	given	(0.880247, 0.030908, 0.473509), (-0.145335, -0.932359, 0.331035), (0.451712, -0.36021, -0.816214)	18.4702, -19.7773, 52.2155
4	given	(0.999568, -0.028931, -0.005092), (0.025149, 0.932361, -0.360652), (0.015181, 0.360368, 0.932687)	51.619999, -40.697498, -86.448898
5	given	(0.889568, -0.000676, 0.456801), (0.000219, -0.999998, -0.001908), (0.456802, 0.001797, -0.889567)	11.7923, 70.328796, -48.769699
6	given	(-0.888607, -0.001697, -0.458666), (0.001147, -0.999998, 0.001476), (-0.458668, 0.000786, 0.888607)	19.495701, 5.6491, -85.555298
7	given	(-0.999493, -0.031168, 0.006451), (-0.026753, 0.932478, 0.360234), (-0.017243, 0.359879, -0.93284)	39.458099, 6.36767, -29.373301

#1: Protein	UDP-galactopyranose mutase Mass: 57484.684 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aspergillus fumigatus (mold) / Strain: CBS 144-89 / Gene: glf, glfA / Plasmid: pET22b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) GOLD / References: UniProt: Q4W1X2, UDP-galactopyranose mutase
#2: Chemical	ChemComp-GDU / GALACTOSE-URIDINE-5'-DIPHOSPHATE / UDP-D-GALACTOPYRANOSE Mass: 566.302 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Formula: C₁₅H₂₄N₂O₁₇P₂
#3: Chemical	ChemComp-FDA / DIHYDROFLAVINE-ADENINE DINUCLEOTIDE Mass: 787.566 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₇H₃₅N₉O₁₅P₂
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 756 / 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: 3.45 Å³/Da / Density % sol: 64.34 %
Crystal grow	Temperature: 295 K / Method: microbatch / pH: 8.5 Details: 0.1M Bis-Tris-Propane pH 8.5, 0.2-0.25M sodium citrate, 15-20% PEG 3350, microbatch, temperature 295K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

CLSI

/ Beamline: 08ID-1 / Wavelength: 0.9809 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Dec 12, 2008

Radiation

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

Radiation wavelength

Wavelength: 0.9809 Å / Relative weight: 1

Reflection

Resolution: 2.4→20 Å / Num. obs: 233082 / % possible obs: 97.2 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 3.56 % / R_merge(I) obs: 0.114 / R_sym value: 0.114 / Net I/σ(I): 5.6

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Diffraction-ID	% possible all
2.4-2.49	3.52	0.646	1.6	1	92.2
2.49-2.58	3.69	0.589	1.8	1	97.9
2.58-2.7	3.69	0.521	2.2	1	98
2.7-2.84	3.66	0.424	2.7	1	98.1
2.84-3.02	3.66	0.322	3.5	1	98.3
3.02-3.25	3.6	0.233	4.7	1	98.4
3.25-3.58	3.55	0.165	6.3	1	98.3
3.58-4.09	3.47	0.116	8.6	1	98.1
4.09-5.14	3.37	0.089	11.9	1	97.1
5.14-20	3.35	0.079	13.8	1	95.3

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Processing

Software

Name	Version	Classification
d*TREK		data scaling
d*TREK	9.9.8.0L	data reduction
PHENIX	1.7.1_743	refinement
PDB_EXTRACT	3.1	data extraction
MxDC		data collection
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: non-reduced AfUGM:UDP-galp complex

Resolution: 2.5→20 Å / Occupancy max: 1 / Occupancy min: 1 / SU ML: 1.23 / Isotropic thermal model: Isotropic / σ(F): 1.99 / Phase error: 35.18 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2935	10347	4.99 %
R_work	0.2499	-	-
obs	0.2521	207280	97.67 %

Solvent computation

Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 63.439 Å² / k_sol: 0.364 e/Å³

Displacement parameters

	B_aniso -1	B_aniso -2	B_aniso -3
1-	20.7697 Å²	-1.9475 Å²	18.1365 Å²
2-	-	-13.9192 Å²	1.0949 Å²
3-	-	-	-11.1208 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31968	0	720	756	33444

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	33528
X-RAY DIFFRACTION	f_angle_d	0.64	45696
X-RAY DIFFRACTION	f_dihedral_angle_d	17.322	12704
X-RAY DIFFRACTION	f_chiral_restr	0.047	4952
X-RAY DIFFRACTION	f_plane_restr	0.007	5832

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	A	3839	X-RAY DIFFRACTION	POSITIONAL
1	2	B	3839	X-RAY DIFFRACTION	POSITIONAL	0.025
1	3	C	3839	X-RAY DIFFRACTION	POSITIONAL	0.04
1	4	D	3839	X-RAY DIFFRACTION	POSITIONAL	0.041
1	5	E	3839	X-RAY DIFFRACTION	POSITIONAL	0.039
1	6	F	3839	X-RAY DIFFRACTION	POSITIONAL	0.033
1	7	G	3839	X-RAY DIFFRACTION	POSITIONAL	0.033
1	8	H	3839	X-RAY DIFFRACTION	POSITIONAL	0.04

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.5-2.5892	0.4998	1042	0.4527	19746	X-RAY DIFFRACTION	98
2.5892-2.6926	0.4452	1054	0.4038	19803	X-RAY DIFFRACTION	98
2.6926-2.8148	0.4202	993	0.3791	19748	X-RAY DIFFRACTION	98
2.8148-2.9628	0.3733	1008	0.3266	19857	X-RAY DIFFRACTION	98
2.9628-3.1478	0.3435	1067	0.2911	19826	X-RAY DIFFRACTION	98
3.1478-3.3897	0.3178	1043	0.2534	19785	X-RAY DIFFRACTION	98
3.3897-3.7289	0.2878	1022	0.2358	19797	X-RAY DIFFRACTION	98
3.7289-4.2639	0.2672	1039	0.2251	19747	X-RAY DIFFRACTION	98
4.2639-5.3549	0.2234	1035	0.1893	19487	X-RAY DIFFRACTION	97
5.3549-20.0005	0.2544	1044	0.2175	19137	X-RAY DIFFRACTION	95

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	0.0098	0.0001	-0.0535	-0.0088	-0.0104	0.0697	-0.0502	0.0499	0.0589	0.0595	-0.0111	0.0146	0.0147	0.1427	-0.0938	-0.0437	0.0377	-0.0837	0.4193	0.0126	0.2988	3.5136	13.7004	2.167
2	0.3062	-0.0092	0.183	0.0159	0.0093	0.1123	-0.1317	0.0501	0.0083	-0.1225	-0.0648	-0.0274	0.064	0.0591	-0.1549	0.5984	-0.0513	0.155	0.2291	-0.0398	0.2781	4.2839	-21.0141	-4.3047
3	-0.0013	-0.0007	0.0019	0.0076	0.0077	0.0046	-0.0902	0.0107	-0.0196	0.0187	0.0196	-0.0443	-0.0203	0.0329	0	0.475	0.1111	0.0702	0.3471	-0.0124	0.3606	14.5279	-22.797	1.4072
4	0.0266	0.0366	-0.0348	0.0502	-0.0147	0.0644	-0.0594	-0.016	0.1681	0.0447	0.0701	-0.0451	0.0822	-0.0179	0.0168	0.0586	-0.0179	-0.0984	0.3843	0.0559	0.2704	-2.2923	14.339	-6.1386
5	0.1372	0.0239	-0.0205	0.1003	-0.0772	0.1575	-0.1479	-0.0428	0.0061	-0.0591	0.085	-0.0457	0.2571	0.0263	-0.152	0.0754	-0.0213	-0.0334	0.3253	-0.0256	0.2357	-6.3348	-2.8087	4.3576
6	0.0326	-0.0027	-0.0266	0.005	-0.0006	0.0254	-0.0359	0.0281	-0.0177	-0.0268	-0.036	0.0624	0.0145	0.0011	-0.1132	0.1311	0.0652	-0.179	0.4005	-0.0175	0.2933	19.264	12.6178	-6.7417
7	0.0159	0.0103	-0.0356	0.0144	0.0241	0.0396	-0.0829	0.0618	0.0599	-0.0839	-0.062	-0.0127	0.0116	-0.1033	-0.227	-0.1196	-0.0596	-0.1389	0.3364	-0.0202	0.1944	-13.6411	78.3586	34.1477
8	0.0138	0.0323	-0.0093	0.0258	-0.0179	0.0029	-0.1137	0.0817	0.069	0.0818	-0.0041	0.0862	0.1831	-0.0784	-0.0024	0.5816	0.0135	0.1035	0.2807	0.0177	0.2961	-14.3089	43.6456	40.6373
9	-0.0012	0.002	-0.0026	0.0051	-0.005	0.0032	-0.0982	-0.0113	0.0043	-0.0288	0.0239	0.0677	-0.0516	-0.0483	0.0001	0.5872	-0.0866	0.0611	0.4191	-0.0243	0.3709	-24.0499	45.2024	33.791
10	0.0298	-0.0283	-0.01	0.0615	0.0246	0.008	-0.0734	0.0499	0.1156	0.004	0.1045	0.0907	-0.0317	0.0147	0.0626	-0.0178	0.0192	-0.1636	0.3241	-0.0751	0.2015	-5.0874	78.2964	43.3434
11	0.0051	-0.0285	-0.0291	0.0488	0.0118	0.0559	-0.0474	0.2131	-0.0171	-0.0233	0.0569	-0.0469	0.1084	0.0346	0.0165	0.1771	-0.0092	-0.0295	0.3647	0.0005	0.288	-0.4999	57.8087	21.0755
12	0.1193	0.0096	0.0681	0.0092	-0.0101	0.1269	-0.1144	-0.0146	-0.11	-0.0568	0.0313	-0.0159	0.1885	-0.0005	-0.099	-0.0774	0.0789	-0.1544	0.3639	-0.0121	0.2522	-13.8154	68.9805	41.463
13	0.0113	-0.0373	0.0069	0.0629	-0.0146	0.0857	0.2101	0.03	-0.032	-0.1601	-0.0211	-0.0976	0.1118	-0.0628	0.133	0.2673	0.0062	-0.0194	0.3963	-0.0105	0.3423	30.2513	50.985	-8.2382
14	0.0136	-0.02	-0.0114	0.0368	-0.0206	0.0889	0.072	0.0744	0.0289	-0.1258	-0.0432	-0.0795	-0.1505	-0.1993	-0.002	0.5559	-0.0519	0.1833	0.255	-0.0467	0.4528	27.5864	85.3487	-2.6537
15	0.002	0.0048	-0.0016	0.0076	-0.0041	0.004	-0.0378	-0.0003	-0.0401	-0.0055	0.0098	0.0098	-0.0423	-0.0008	0	0.7376	-0.0136	0.2456	0.5229	-0.0126	0.5247	16.3163	81.9399	-2.2641
16	0.0309	-0.0178	0.0023	0.0778	-0.0691	0.1121	0.102	-0.1011	0.0609	-0.0888	-0.0064	-0.2114	0.0015	0.0384	0.0127	0.3382	0.0232	0.0964	0.3433	-0.0656	0.4535	42.2736	54.0274	-12.0313
17	0.0056	0.0099	0.0146	0.0235	0.0114	0.0785	0.0865	-0.0401	-0.084	-0.0121	0.0461	0.1164	-0.0595	-0.1102	0.0432	0.2742	-0.0988	-0.0332	0.4304	-0.048	0.3603	30.5201	63.8497	17.2425
18	0.1531	-0.0343	-0.1327	0.2212	-0.0161	0.1024	0.1872	0.0077	0.2035	-0.1302	-0.0055	-0.0537	-0.0033	0.0056	0.083	0.3292	-0.0346	0.0307	0.2768	-0.0563	0.3069	33.6365	63.1061	-7.931
19	0.0221	0.0497	0.0276	0.1711	0.0242	0.0488	0.1892	-0.011	-0.0084	0.1616	-0.0378	0.079	0.0832	-0.0494	0.0926	0.1782	0.0075	-0.0287	0.2902	0.0216	0.2337	-40.3833	-13.6226	44.6474
20	0.0114	0.009	-0.0176	0.0169	0.0344	0.6659	0.0878	-0.0103	0.0618	0.1088	0.0344	0.0593	-0.1172	0.2656	0.0171	0.4764	0.0499	0.1332	0.2071	0.0519	0.4273	-37.7855	20.6222	39.188
21	-0.0016	0.0014	0.0022	0.0037	0.0039	0.0072	-0.059	0.0341	0.0111	0.0256	-0.0545	-0.0447	-0.0181	-0.0199	-0	0.6687	-0.0285	0.181	0.5048	-0.0086	0.4876	-25.36	18.4089	37.782
22	0.0173	0.0065	0.0057	0.0688	0.0624	0.0639	0.0659	0.051	0.0401	0.1222	0.0069	0.2353	0.1138	-0.0454	0.001	0.3847	-0.0384	0.0942	0.3613	0.0534	0.4602	-52.4324	-10.6788	48.5963
23	0.0066	-0.0034	-0.0229	0.0253	-0.0185	0.0387	0.0404	0.0857	0.0907	0.0372	0.0484	-0.0347	-0.0511	0.1254	0.0159	0.2548	0.0571	-0.0056	0.3859	0.059	0.399	-40.5038	-1.1802	19.1656
24	0.1166	0.0331	-0.0931	0.2086	0.0069	0.0932	0.2106	0.0407	0.1644	0.137	-0.0216	0.0728	-0.0246	0.0261	0.0607	0.3108	0.0187	0.0445	0.2704	0.0648	0.3078	-43.9874	-1.3566	46.1355
25	0.4614	-0.2566	0.2964	0.4207	0.0026	0.2847	-0.1192	0.2227	0.1547	0.3784	-0.0823	0.2261	0.0997	0.1218	-0.2598	0.2551	0.0341	0.0027	0.246	-0.0506	0.2367	-45.3938	84.0373	63.2447
26	0.0834	0.0202	-0.0228	0.0274	-0.0456	0.0963	-0.0263	-0.0109	0.006	0.1487	0.0126	0.1109	0.0207	0.0733	-0.001	1.157	-0.0517	0.6039	0.2601	0.0987	0.5713	-45.5933	49.3244	69.7251
27	-0.0006	0.0023	0.0027	0.014	0.0111	0.0083	-0.0719	0.0309	0.0472	0.0181	-0.0714	0.0144	-0.0153	-0.027	-0.0003	1.0093	0.0471	0.1946	0.4107	0.0891	0.4027	-35.3196	49.4009	75.6579
28	0.2619	-0.0982	0.0222	0.216	0.2746	0.584	-0.2218	-0.0645	-0.1402	0.2878	-0.1468	0.3627	0.137	0.0016	-0.3229	0.2393	-0.0636	-0.0287	0.3914	-0.0218	0.4644	-51.2948	81.7965	55.2892
29	0.0444	0.0344	0.1101	0.2071	-0.0141	0.3249	-0.2812	-0.1704	-0.2835	0.9008	-0.0246	0.6445	0.2634	0.0221	-0.5738	0.7271	-0.1753	0.725	0.154	0.1322	0.7359	-55.6181	69.7321	71.2788
30	0.0395	-0.019	-0.0354	0.0492	0.02	0.0352	-0.0876	-0.0159	-0.0021	0.0315	0.0564	0.0836	0.024	-0.0165	-0.0751	0.1713	-0.0143	-0.1021	0.377	0.0005	0.3129	-29.8447	79.4107	55.2438
31	0.0991	-0.0631	0.0663	0.0656	-0.0305	0.0329	0.1742	-0.0457	-0.0524	-0.0986	-0.0129	0.009	0.0836	-0.0236	0.1346	1.126	0.0058	0.0083	0.4192	0.0223	0.2244	15.8924	56.6213	-49.002
32	0.0108	0.0108	-0.0235	0.0423	0.0075	0.0172	0.0786	0.0106	0.004	-0.0233	0.004	-0.0395	-0.0467	0.0322	0.2674	1.2117	0.006	0.3794	0.2273	0.1227	0.0117	13.6106	91.3225	-42.8313
33	-0.0002	0.0001	-0.0032	0.0045	0.0046	0.0139	0.0155	-0.029	0.0386	-0.0037	0.0509	-0.0653	0.0112	0.0062	-0	1.1796	-0.0649	0.2386	0.5399	-0.0418	0.439	25.4005	89.7434	-44.4676
34	0.0848	-0.0387	0.0544	0.0411	-0.005	0.0622	0.1646	0.0083	-0.0239	-0.1632	0.0614	-0.0328	0.0712	-0.0443	0.1543	1.0736	-0.0822	-0.0391	0.4213	0.0669	0.1974	4.0723	56.7078	-44.7309
35	0.0065	0.0015	-0.0314	0.0108	-0.0002	0.0901	0.0051	0.1033	0.0582	-0.0084	0.0615	-0.0451	-0.0382	0.0354	0.2392	1.2384	0.1068	0.2046	0.3639	0.1387	0.0615	10.2292	77.2043	-66.5461
36	0.4023	-0.0105	0.2023	0.0191	0.0334	0.3716	0.217	-0.0745	-0.0177	-0.1686	0.0135	-0.1518	-0.0438	0.0429	0.333	0.904	0.0146	0.1135	0.2049	0.0626	0.0985	12.7287	65.9876	-42.3783
37	0.0949	0.0647	0.0841	0.0587	0.0174	0.0926	0.2126	0.1494	-0.0784	0.109	-0.0226	-0.0326	0.0908	-0.0154	0.2933	1.0141	-0.1018	-0.0291	0.3678	-0.039	0.0962	-26.3407	-7.7778	85.5968
38	0.1022	-0.0275	-0.0172	0.1093	0.0964	0.1014	0.128	0.0226	0.0595	0.0309	-0.0314	0.1056	-0.054	-0.042	0.2577	1.3442	-0.1054	0.3181	0.3308	-0.0576	0.128	-23.9764	26.4837	79.2956
39	0.0013	0.0023	-0.0049	0.0052	-0.0078	0.0142	0.0094	0.0205	0.011	0.0249	0.0441	0.0358	-0.0081	0.0246	-0	1.1725	0.0715	0.2852	0.5298	0.08	0.5224	-35.5805	25.0531	80.7642
40	0.0577	0.0493	0.0139	0.0458	0.0002	0.0526	0.0842	-0.0058	-0.003	0.1794	0.033	0.0295	0.0193	-0.0316	0.0378	1.0963	-0.0426	-0.038	0.4182	-0.0198	0.268	-14.1963	-7.9551	81.0506
41	0.0127	-0.0091	0.0146	0.0252	-0.0787	0.3111	-0.0498	-0.0546	0.0061	-0.1289	0.027	0.1182	0.0532	-0.1015	0.1243	1.3313	-0.1887	0.1724	0.466	-0.0985	0.1544	-23.0682	12.662	105.1987
42	0.263	0.1182	0.1292	0.049	0.061	0.211	0.2619	0.015	0.0226	0.2535	0.0061	0.0771	-0.2178	-0.0126	0.595	0.9907	-0.0932	0.1219	0.2715	-0.1176	0.082	-21.3463	3.1234	81.7731
43	0.7709	0.1277	0.3566	0.5431	-0.1951	0.2901	-0.1447	-0.1456	0.1399	-0.264	-0.0741	-0.2249	0.0579	-0.0534	-0.4459	0.1879	-0.0195	0.0064	0.1565	0.0252	0.1484	35.0685	19.1785	-27.2988
44	0.0461	-0.0116	-0.0064	0.0481	0.059	0.0862	-0.0339	0.0193	0.0825	-0.096	0.0505	-0.1436	-0.0796	-0.0543	-0.0732	1.1128	0.0002	0.4937	0.1947	-0.0971	0.509	35.354	-15.0696	-33.3291
45	0.0068	0.0001	-0.0016	0.0079	-0.0046	0.0027	-0.0343	-0.0211	0.0479	-0.0253	-0.0193	-0.0046	0.0137	0.0211	-0.0011	1.0909	-0.1063	0.2287	0.4884	-0.0701	0.3597	25.0376	-12.8573	-40.3898
46	0.1343	0.0961	0.0587	0.3094	-0.0713	0.4196	-0.1579	0.0204	-0.2389	-0.2813	-0.1559	-0.3895	0.0976	0.0391	-0.3554	0.1667	0.0892	0.0156	0.2701	0.0928	0.4878	43.857	16.2455	-18.1593
47	0.2521	-0.0002	0.0567	0.1512	-0.2626	0.4959	-0.1092	0.1711	-0.1376	-0.035	-0.082	0.044	-0.0083	0.0271	-0.3428	1.3495	-0.1277	0.6247	0.4273	-0.0471	0.6637	47.1292	6.7019	-49.7375
48	0.3215	0.1205	0.0797	0.7234	-0.1895	0.4761	-0.172	0.0301	-0.1195	-0.6126	-0.0428	-0.5001	0.1406	-0.139	-0.2611	0.1781	0.0562	0.1661	0.2591	0.0257	0.5227	37.4971	6.9198	-24.2646

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:90)
2	X-RAY DIFFRACTION	2	(chain A and resid 91:180)
3	X-RAY DIFFRACTION	3	(chain A and resid 181:199)
4	X-RAY DIFFRACTION	4	(chain A and resid 200:284)
5	X-RAY DIFFRACTION	5	(chain A and resid 285:474)
6	X-RAY DIFFRACTION	6	(chain A and resid 475:511)
7	X-RAY DIFFRACTION	7	(chain B and resid 2:90)
8	X-RAY DIFFRACTION	8	(chain B and resid 91:180)
9	X-RAY DIFFRACTION	9	(chain B and resid 181:208)
10	X-RAY DIFFRACTION	10	(chain B and resid 209:302)
11	X-RAY DIFFRACTION	11	(chain B and resid 303:387)
12	X-RAY DIFFRACTION	12	(chain B and resid 388:511)
13	X-RAY DIFFRACTION	13	(chain C and resid 4:89)
14	X-RAY DIFFRACTION	14	(chain C and resid 90:180)
15	X-RAY DIFFRACTION	15	(chain C and resid 181:208)
16	X-RAY DIFFRACTION	16	(chain C and resid 209:302)
17	X-RAY DIFFRACTION	17	(chain C and resid 303:363)
18	X-RAY DIFFRACTION	18	(chain C and resid 364:511)
19	X-RAY DIFFRACTION	19	(chain D and resid 3:90)
20	X-RAY DIFFRACTION	20	(chain D and resid 91:182)
21	X-RAY DIFFRACTION	21	(chain D and resid 183:208)
22	X-RAY DIFFRACTION	22	(chain D and resid 209:301)
23	X-RAY DIFFRACTION	23	(chain D and resid 302:373)
24	X-RAY DIFFRACTION	24	(chain D and resid 374:511)
25	X-RAY DIFFRACTION	25	(chain E and resid 2:90)
26	X-RAY DIFFRACTION	26	(chain E and resid 91:180)
27	X-RAY DIFFRACTION	27	(chain E and resid 181:199)
28	X-RAY DIFFRACTION	28	(chain E and resid 200:284)
29	X-RAY DIFFRACTION	29	(chain E and resid 285:474)
30	X-RAY DIFFRACTION	30	(chain E and resid 475:511)
31	X-RAY DIFFRACTION	31	(chain F and resid 2:90)
32	X-RAY DIFFRACTION	32	(chain F and resid 91:180)
33	X-RAY DIFFRACTION	33	(chain F and resid 181:208)
34	X-RAY DIFFRACTION	34	(chain F and resid 209:302)
35	X-RAY DIFFRACTION	35	(chain F and resid 303:387)
36	X-RAY DIFFRACTION	36	(chain F and resid 388:511)
37	X-RAY DIFFRACTION	37	(chain G and resid 4:89)
38	X-RAY DIFFRACTION	38	(chain G and resid 90:180)
39	X-RAY DIFFRACTION	39	(chain G and resid 181:208)
40	X-RAY DIFFRACTION	40	(chain G and resid 209:302)
41	X-RAY DIFFRACTION	41	(chain G and resid 303:363)
42	X-RAY DIFFRACTION	42	(chain G and resid 364:511)
43	X-RAY DIFFRACTION	43	(chain H and resid 3:90)
44	X-RAY DIFFRACTION	44	(chain H and resid 91:182)
45	X-RAY DIFFRACTION	45	(chain H and resid 183:208)
46	X-RAY DIFFRACTION	46	(chain H and resid 209:301)
47	X-RAY DIFFRACTION	47	(chain H and resid 302:373)
48	X-RAY DIFFRACTION	48	(chain H and resid 374:511)

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