PDB-8ofk: Crystal structure of the cysteine-rich Gallus gallus urate oxidas...

ID or keywords:

Entry

Database: PDB / ID: 8ofk

Title

Crystal structure of the cysteine-rich Gallus gallus urate oxidase in complex with the 8-azaxanthine inhibitor under reducing conditions (space group C 2 2 21)

Components

Uricase

Keywords

OXIDOREDUCTASE / COFACTOR-FREE OXIDASE / INHIBITOR / DIOXYGEN BINDING / CYSTEINE

Function / homology

factor-independent urate hydroxylase / Uricase / Uricase / purine nucleobase metabolic process / peroxisome / oxidoreductase activity / 8-AZAXANTHINE / OXYGEN MOLECULE / Uricase

Function and homology information

Biological species

Gallus gallus (chicken)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.713 Å

Authors

Di Palma, M. / Chegkazi, M. / Bui, S. / Mori, G. / Percudani, R. / Steiner, R.A.

Funding support

United Kingdom,

Italy, 2items

Citation

Journal: Mol.Biol.Evol. / Year: 2023
Title: Cysteine Enrichment Mediates Co-Option of Uricase in Reptilian Skin and Transition to Uricotelism.
Authors: Mori, G. / Liuzzi, A. / Ronda, L. / Di Palma, M. / Chegkazi, M.S. / Bui, S. / Garcia-Maya, M. / Ragazzini, J. / Malatesta, M. / Della Monica, E. / Rivetti, C. / Antin, P.B. / Bettati, S. / ...

History

Deposition	Mar 15, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 17, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	8ofk_validation.pdf.gz	2.5 MB	Display	wwPDB validaton report
Full document	8ofk_full_validation.pdf.gz	2.6 MB	Display
Data in XML	8ofk_validation.xml.gz	55 KB	Display
Data in CIF	8ofk_validation.cif.gz	79.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/of/8ofk ftp://data.pdbj.org/pub/pdb/validation_reports/of/8ofk	HTTPS FTP

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Related structure data

Related structure data	8oh8C 8oihC 8oiwC C: citing same article (ref.)
Similar structure data	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	#117 - Sep 2009 Xanthine Oxidoreductase similarity (3) #263 - Nov 2021 Acetohydroxyacid Synthase similarity (1) #41 - May 2003 Hemoglobin similarity (1) #159 - Mar 2013 Erythrocruorin similarity (1) #186 - Jun 2015 Receptor for Advanced Glycation End Products similarity (1) #206 - Feb 2017 Globin Evolution similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1)

Deposited unit

AAA: Uricase

BBB: Uricase

CCC: Uricase

DDD: Uricase

hetero molecules

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

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	107.195, 125.475, 238.581
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	20
Space group name H-M	C222₁

Components on special symmetry positions

ID	Model	Components
1	1	BBB-841- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	AAA
2	1	BBB
3	2	AAA
4	2	CCC
5	3	AAA
6	3	DDD
7	4	BBB
8	4	CCC
9	5	BBB
10	5	DDD
11	6	CCC
12	6	DDD

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	SER	SER	ALA	ALA	AAA	A	2 - 299	25 - 322
2	1	1	SER	SER	ALA	ALA	BBB	B	2 - 299	25 - 322
3	2	2	VAL	VAL	GLN	GLN	AAA	A	4 - 300	27 - 323
4	2	2	VAL	VAL	GLN	GLN	CCC	C	4 - 300	27 - 323
5	3	3	GLN	GLN	GLN	GLN	AAA	A	3 - 300	26 - 323
6	3	3	GLN	GLN	GLN	GLN	DDD	D	3 - 300	26 - 323
7	4	4	VAL	VAL	ALA	ALA	BBB	B	4 - 299	27 - 322
8	4	4	VAL	VAL	ALA	ALA	CCC	C	4 - 299	27 - 322
9	5	5	GLN	GLN	ALA	ALA	BBB	B	3 - 299	26 - 322
10	5	5	GLN	GLN	ALA	ALA	DDD	D	3 - 299	26 - 322
11	6	6	VAL	VAL	GLN	GLN	CCC	C	4 - 300	27 - 323
12	6	6	VAL	VAL	GLN	GLN	DDD	D	4 - 300	27 - 323

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12

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Protein , 1 types, 4 molecules AAABBBCCCDDD

#1: Protein	Uricase / Urate oxidase Mass: 39109.887 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Gallus gallus (chicken) / Gene: LOC101747367 / Production host: Escherichia coli (E. coli) References: UniProt: A0A8V0ZED1, factor-independent urate hydroxylase

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Non-polymers , 5 types, 980 molecules

#2: Chemical	ChemComp-AZA / 8-AZAXANTHINE Mass: 153.099 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₃N₅O₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-OXY / OXYGEN MOLECULE Mass: 31.999 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: O₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 27 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cl
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 933 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.56 Å³/Da / Density % sol: 52.03 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 7.8 Details: His6-tagged GgUOX at approx. 22 mg/ml in 50 mM Tris-HCl pH 8.0, 10 mM NaCl, 1 mM TCEP-HCl was incubated with a 20-fold molar excess of AZA. Crystals were obtained by mixing the protein with ...Details: His6-tagged GgUOX at approx. 22 mg/ml in 50 mM Tris-HCl pH 8.0, 10 mM NaCl, 1 mM TCEP-HCl was incubated with a 20-fold molar excess of AZA. Crystals were obtained by mixing the protein with 8% PGA-LM, 0.3M KBr, 0.1M Tris-HCl pH 7.8 using a 1:1 ratio

Crystal

Density Matthews: 2.56 Å³/Da / Density % sol: 52.03 %

Crystal grow

Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 7.8
Details: His6-tagged GgUOX at approx. 22 mg/ml in 50 mM Tris-HCl pH 8.0, 10 mM NaCl, 1 mM TCEP-HCl was incubated with a 20-fold molar excess of AZA. Crystals were obtained by mixing the protein with ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 20, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.713→81.502 Å / Num. obs: 169907 / % possible obs: 98.9 % / Redundancy: 4.4 % / CC_1/2: 0.998 / R_merge(I) obs: 0.082 / R_pim(I) all: 0.042 / Net I/σ(I): 8.7
Reflection shell	Resolution: 1.713→1.742 Å / Redundancy: 4 % / R_merge(I) obs: 1.418 / Mean I/σ(I) obs: 0.8 / Num. unique obs: 8369 / CC_1/2: 0.345 / R_pim(I) all: 0.768 / % possible all: 98.2

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.713→81.502 Å / Cor.coef. F_o:F_c: 0.972 / Cor.coef. F_o:F_c free: 0.959 / SU B: 6.416 / SU ML: 0.097 / Cross valid method: FREE R-VALUE / ESU R: 0.099 / ESU R Free: 0.093
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2008	8247	4.897 %
R_work	0.1815	160164	-
all	0.182	-	-
obs	-	168411	98.014 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 35.416 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.476 Å²	-0 Å²	0 Å²
2-	-	-0.665 Å²	-0 Å²
3-	-	-	0.188 Å²

Refinement step

Cycle: LAST / Resolution: 1.713→81.502 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9613	0	172	933	10718

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	10361
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	9733
X-RAY DIFFRACTION	r_angle_refined_deg	1.362	1.652	13999
X-RAY DIFFRACTION	r_angle_other_deg	1.319	1.58	22465
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.946	5	1272
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.311	22.604	553
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.472	15	1821
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.195	15	62
X-RAY DIFFRACTION	r_chiral_restr	0.069	0.2	1322
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	11958
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2454
X-RAY DIFFRACTION	r_nbd_refined	0.193	0.2	1600
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.172	0.2	8677
X-RAY DIFFRACTION	r_nbtor_refined	0.162	0.2	4824
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.073	0.2	5096
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.184	0.2	757
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.193	0.2	70
X-RAY DIFFRACTION	r_nbd_other	0.185	0.2	276
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.122	0.2	51
X-RAY DIFFRACTION	r_mcbond_it	0.741	1.637	4989
X-RAY DIFFRACTION	r_mcbond_other	0.741	1.636	4988
X-RAY DIFFRACTION	r_mcangle_it	1.241	2.447	6294
X-RAY DIFFRACTION	r_mcangle_other	1.241	2.448	6295
X-RAY DIFFRACTION	r_scbond_it	1.051	1.816	5372
X-RAY DIFFRACTION	r_scbond_other	1.051	1.816	5373
X-RAY DIFFRACTION	r_scangle_it	1.612	2.633	7705
X-RAY DIFFRACTION	r_scangle_other	1.612	2.633	7706
X-RAY DIFFRACTION	r_lrange_it	6.171	20.635	11211
X-RAY DIFFRACTION	r_lrange_other	6.009	19.581	10964
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.063	0.05	9706
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.061	0.05	9739
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.069	0.05	9663
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.056	0.05	9831
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.061	0.05	9778
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.066	0.05	9630

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.06341	0.05009
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.06341	0.05009
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.06148	0.05009
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.06148	0.05009
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.06884	0.05009
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.06884	0.05009
4	7	BBB	X-RAY DIFFRACTION	Local ncs	0.0556	0.05009
4	8	CCC	X-RAY DIFFRACTION	Local ncs	0.0556	0.05009
5	9	BBB	X-RAY DIFFRACTION	Local ncs	0.06121	0.05009
5	10	DDD	X-RAY DIFFRACTION	Local ncs	0.06121	0.05009
6	11	CCC	X-RAY DIFFRACTION	Local ncs	0.06552	0.05009
6	12	DDD	X-RAY DIFFRACTION	Local ncs	0.06552	0.05009

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
1.713-1.757	0.368	583	0.364	10792	X-RAY DIFFRACTION	90.0348
1.757-1.805	0.334	576	0.337	11164	X-RAY DIFFRACTION	95.7039
1.805-1.858	0.322	540	0.299	11110	X-RAY DIFFRACTION	97.4243
1.858-1.915	0.278	561	0.273	10901	X-RAY DIFFRACTION	98.3103
1.915-1.978	0.263	516	0.248	10608	X-RAY DIFFRACTION	98.9856
1.978-2.047	0.246	552	0.218	10245	X-RAY DIFFRACTION	99.046
2.047-2.124	0.223	510	0.202	9958	X-RAY DIFFRACTION	99.2886
2.124-2.211	0.217	496	0.195	9558	X-RAY DIFFRACTION	99.4756
2.211-2.309	0.21	468	0.186	9237	X-RAY DIFFRACTION	99.5793
2.309-2.422	0.207	455	0.184	8869	X-RAY DIFFRACTION	99.7326
2.422-2.553	0.194	445	0.177	8383	X-RAY DIFFRACTION	99.7401
2.553-2.708	0.217	419	0.168	7947	X-RAY DIFFRACTION	99.5834
2.708-2.894	0.2	389	0.174	7485	X-RAY DIFFRACTION	99.3565
2.894-3.126	0.179	353	0.165	6945	X-RAY DIFFRACTION	99.0499
3.126-3.424	0.192	328	0.171	6416	X-RAY DIFFRACTION	98.9146
3.424-3.828	0.174	323	0.156	5753	X-RAY DIFFRACTION	98.5404
3.828-4.42	0.161	257	0.143	5095	X-RAY DIFFRACTION	97.6642
4.42-5.411	0.137	222	0.138	4319	X-RAY DIFFRACTION	97.5929
5.411-7.644	0.241	156	0.194	3437	X-RAY DIFFRACTION	98.2231
7.644-81.502	0.189	98	0.164	1942	X-RAY DIFFRACTION	97.0504

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	2.2475	0.7088	0.0244	0.4954	0.7778	10.4873	0.183	-0.6509	0.1506	0.2028	0.0327	0.1099	0.0705	-0.1786	-0.2158	0.4528	0.0745	0.0103	0.4977	-0.0029	0.4353	-5.9443	26.3441	27.4447
2	2.0131	0.4209	1.7062	2.7695	4.0674	10.2516	0.0267	0.1865	0.0362	0.0705	0.0796	0.087	-0.0462	0.235	-0.1063	0.0839	0.0121	0.0243	0.0293	0.0532	0.2557	-12.5255	12.6019	-3.5134
3	2.4665	0.6227	2.7829	2.378	2.4088	8.4399	0.0267	0.1705	-0.046	-0.177	0.0119	0.0161	-0.2397	-0.2397	-0.0387	0.2255	0.0062	-0.0081	0.2246	0.0184	0.244	-15.8791	8.1975	-24.5523
4	0.7645	-0.1794	-1.2979	1.4911	3.0915	9.2008	0.0896	-0.0705	0.1799	0.2684	0.1412	-0.0881	0.046	0.0966	-0.2308	0.162	0.082	0.0249	0.065	-0.007	0.2804	-12.0177	20.2313	6.8167
5	0.5693	0.1447	-0.2113	0.9731	0.9674	6.4975	-0.0425	-0.0028	0.0283	-0.0031	-0.0233	0.1057	-0.0355	-0.1731	0.0658	0.1499	0.027	0.0119	0.1549	0.0234	0.2551	-19.8745	17.0404	0.9367
6	7.2966	-1.914	-6.0778	2.4251	3.3608	9.4781	0.0762	0.1002	0.1273	-0.1011	0.0048	0.1528	-0.2657	-0.1716	-0.081	0.1053	0.0409	-0.0022	0.0286	0.0545	0.2635	-14.8394	23.9103	-6.3807
7	5.3589	-6.2945	-6.2712	10.5727	10.0332	10.3795	-0.0844	-0.151	0.0365	0.022	0.2942	-0.1175	-0.0263	0.232	-0.2098	0.1217	0.0261	0.0286	0.0255	0.0504	0.2198	-8.4875	19.326	-2.7935
8	3.7644	-0.1735	-2.4108	3.0552	2.0149	12.8061	0.0063	0.291	-0.0116	-0.4246	0.1787	-0.2525	-0.1589	0.3625	-0.185	0.2346	-0.0078	-0.0449	0.1205	0.0299	0.2764	-5.0851	2.8899	-26.1698
9	1.0695	2.0589	2.2241	5.5776	4.4992	4.7545	-0.0117	0.1883	-0.0704	-0.3149	0.2537	-0.2173	-0.072	0.2918	-0.2421	0.1341	0.0162	0.0056	0.1207	0.0356	0.2259	-4.2563	6.464	-20.5131
10	6.1865	-3.793	-7.2336	7.4367	9.172	12.8974	0.1359	-0.3416	0.1052	-0.116	0.0591	-0.1152	-0.2905	0.2281	-0.1949	0.2136	0.0574	0.0332	0.0452	0.0319	0.2996	-9.0663	30.7385	-1.8155
11	4.1246	-1.673	0.2124	2.4747	-0.4227	0.096	-0.0215	-0.1247	-0.4282	0.0442	-0.0284	0.1195	-0.005	0.028	0.0499	0.0955	0.0007	0.0049	0.0304	0.0519	0.1915	12.6381	14.1736	-13.6503
12	2.5956	0.1178	1.2918	1.0259	0.3127	7.9952	0.0612	0.1745	-0.0462	0.0643	-0.0188	-0.3212	0.271	0.6772	-0.0425	0.0916	-0.0104	0.0089	0.1482	0.0789	0.3443	34.1232	16.6813	-2.9476
13	7.5629	-3.7617	-0.1012	2.407	-0.2212	0.1527	-0.1111	0.0547	-0.2169	0.1604	0.0379	0.0671	-0.0451	-0.0165	0.0732	0.1388	0.0075	0.0009	0.0299	0.0423	0.1793	11.4752	17.7955	-10.3623
14	0.9924	-1.9053	0.2252	3.7513	-1.2185	8.3939	0.149	0.1032	-0.012	-0.268	-0.1163	0.071	-0.174	-0.1713	-0.0326	0.2554	0.0014	0.0017	0.3028	0.0146	0.3366	-7.0767	32.7889	-13.1533
15	11.3494	-3.1046	0.3601	3.8104	-0.286	2.6163	0.1418	0.5189	-0.0846	-0.4057	-0.1063	0.1772	-0.1138	-0.3695	-0.0355	0.1784	-0.0081	-0.0166	0.1041	0.0505	0.1697	-0.1922	22.7833	-19.5229
16	10.141	-3.158	-5.3242	3.613	2.5843	6.3228	0.0416	0.5943	0.0701	-0.3524	-0.1462	-0.0176	-0.1494	-0.1197	0.1046	0.1923	-0.0104	-0.0016	0.0752	0.0693	0.1756	16.0637	18.2897	-22.3225
17	4.6413	-2.4662	0.7014	2.6073	-0.5433	1.082	-0.0046	0.1025	0.1525	-0.0252	-0.0149	-0.0857	-0.1022	0.0506	0.0195	0.099	-0.0186	0.0056	0.0128	0.0334	0.178	14.1711	23.8969	-12.3806
18	7.7217	-4.7143	2.0628	5.7124	-1.6973	2.2533	-0.0271	-0.0063	-0.0042	-0.0455	-0.0144	-0.549	0.1109	0.4931	0.0415	0.1461	0.0143	0.0282	0.1936	0.0576	0.3051	31.1553	-0.7495	-10.9196
19	3.8602	-5.4139	2.1304	9.6572	-5.4049	4.0361	-0.0401	0.0247	0.0803	0.0248	-0.0176	-0.1376	-0.0216	0.0193	0.0577	0.1393	-0.0519	-0.022	0.027	0.0208	0.187	14.5507	21.7283	-4.6751
20	3.5614	-0.4115	2.3644	4.2333	2.1004	7.6202	0.0418	-0.1211	0.1889	0.1222	-0.1301	0.0879	-0.1287	-0.1309	0.0883	0.2645	0.0291	0.0112	0.2608	0.0114	0.3083	3.7038	39.9754	-6.3859
21	2.1	-0.9623	3.1839	1.4966	-1.8028	9.616	0.0462	0.0423	-0.2636	0.0082	0.0852	0.1805	0.1173	-0.1985	-0.1314	0.2904	-0.0261	0.013	0.2737	0.0112	0.3124	14.8499	36.669	-18.3668
22	1.4653	0.3349	-1.1047	6.0571	-4.3578	4.169	0.0596	-0.0111	0.1615	0.0478	0.0617	-0.0346	-0.0929	0.1191	-0.1213	0.2433	-0.0191	-0.0106	0.207	0.0016	0.2621	14.2595	34.5826	-6.7181
23	0.3875	-1.2607	1.6526	9.3019	-7.8735	8.34	0.0821	-0.0445	-0.0034	0.016	-0.0054	0.165	0.1593	-0.043	-0.0768	0.1162	-0.0529	-0.0006	0.0768	0.0418	0.2027	21.4817	8.315	8.8052
24	5.3593	-3.8237	3.6643	13.1168	-6.7822	12.7531	0.1066	-0.6713	0.0001	0.5148	-0.034	-0.4747	-0.2342	0.2788	-0.0726	0.2249	-0.0887	-0.0319	0.2018	0.0244	0.2291	24.5696	-3.438	25.5179
25	0.7532	2.0031	-1.0782	8.3955	-4.4163	2.3301	-0.0375	0.0283	0.0388	-0.0638	0.0432	-0.0074	0.0094	-0.0119	-0.0057	0.1902	-0.03	-0.0182	0.1227	-0.0041	0.2175	19.6884	17.7834	7.1899
26	1.1315	0.224	-0.7016	2.3932	-1.5624	3.1352	-0.0783	-0.1472	0.0244	0.2295	-0.1648	-0.3545	-0.1007	0.22	0.2431	0.1181	-0.0504	-0.0739	0.0529	0.0333	0.2635	25.7908	16.9693	8.2177
27	1.0095	0.8487	-0.2252	4.8943	-2.0135	1.4184	0.0927	-0.1255	0.1088	0.5019	-0.0486	0.1811	-0.1812	0.0857	-0.0441	0.1618	-0.039	-0.0279	0.0469	-0.006	0.1539	18.8673	7.0314	17.4585
28	0.1472	-1.0011	0.077	6.9724	-0.5679	0.0671	0.0171	-0.0072	-0.0587	0.0188	-0.0361	0.3118	-0.0355	-0.024	0.019	0.2075	-0.0054	-0.0084	0.1931	0.0132	0.2293	8.7179	1.9434	17.1494
29	6.5961	2.8329	-5.0671	11.161	-6.4457	5.7493	0.3126	-0.0086	0.3379	0.3869	-0.0035	0.4537	-0.3798	0.0294	-0.3091	0.3214	-0.0724	-0.0465	0.0818	-0.0176	0.3035	17.7549	26.6619	15.4937
30	6.2114	1.5121	1.1307	0.7467	0.5498	0.4268	0.0567	0.1283	-0.0812	0.0836	0.013	-0.0442	-0.0048	-0.003	-0.0697	0.2231	0.0244	0.0705	0.0417	0.0336	0.2108	-5.2577	6.93	18.3421
31	2.3339	0.5468	1.2827	0.3404	1.12	4.2263	0.1239	-0.0937	0.1019	0.0787	-0.0888	0.0875	0.1809	-0.702	-0.0352	0.1403	0.0465	0.1138	0.2708	0.1538	0.511	-25.7472	13.404	9.6124
32	11.9523	5.2392	3.0771	2.3327	1.3321	0.8138	0.1392	0.0347	-0.0328	0.1666	-0.0333	0.0269	0.0116	0.0332	-0.1059	0.2723	-0.0292	0.0715	0.0975	-0.0285	0.2957	-4.65	9.904	16.5267
33	2.1234	3.7625	2.4126	6.7292	4.3006	2.7612	0.1169	-0.1349	-0.0184	0.2032	-0.0762	-0.1851	0.0844	-0.0484	-0.0408	0.5529	0.0037	-0.0879	0.7067	-0.153	0.5916	14.2796	22.492	25.644
34	6.3745	1.6211	0.8783	0.5066	0.2754	0.6569	0.0896	-0.3151	-0.0792	0.1661	-0.0567	-0.0228	-0.0308	0.0781	-0.033	0.2863	0.0041	0.0023	0.2041	0.0028	0.2064	4.3353	9.9619	27.1853
35	13.4836	0.5164	4.0917	4.6254	-1.1865	4.3419	-0.0491	-0.5933	0.1439	0.7935	-0.0602	0.1613	-0.364	-0.4214	0.1094	0.3577	0.0226	0.0755	0.1986	-0.0088	0.2238	-12.5535	4.1929	30.993
36	6.2844	1.5643	1.6779	1.1865	0.4119	1.4053	0.0748	-0.4697	0.2292	0.401	-0.0278	0.057	-0.1531	-0.048	-0.047	0.2714	0.0358	0.0531	0.0787	-0.0311	0.2213	-5.2608	16.6027	23.8437
37	9.0838	7.291	2.9541	6.9735	2.2535	1.0396	-0.058	-0.0259	0.1571	-0.1783	0.0174	0.2888	-0.0419	-0.1264	0.0406	0.2162	0.0223	0.0325	0.2072	0.0104	0.2514	-16.9974	1.3391	9.7256
38	5.4005	0.9461	2.8906	2.607	3.1016	7.0475	0.1551	-0.3985	0.1401	0.0933	-0.1425	0.5345	0.2934	-0.7178	-0.0125	0.1665	0.0198	0.0116	0.1213	0.0647	0.3448	-22.3213	-6.9927	10.1023
39	5.0779	3.9236	5.0322	5.3602	6.0602	9.4006	-0.0355	-0.2303	0.2962	0.2452	-0.1386	0.259	0.0529	-0.2168	0.1741	0.2125	0.0519	0.0463	0.0266	0.0238	0.213	-5.9709	17.1603	14.2575
40	2.9518	-1.9407	2.0477	6.0392	2.7325	6.9551	-0.1225	0.1227	0.2509	0.119	-0.0406	-0.0803	-0.003	-0.1764	0.1631	0.2802	-0.027	0.0044	0.2992	-0.0109	0.316	4.1247	31.9651	24.7679
41	1.1205	-0.2624	1.3299	5.3097	4.979	8.9735	0.2841	0.1908	-0.1422	-0.034	0.0209	0.3297	0.5142	-0.3811	-0.305	0.3376	-0.0428	0.0072	0.3672	0.0011	0.3997	-8.7805	7.6331	-79.471
42	2.7318	-1.7199	-2.785	5.5883	5.5718	8.6339	-0.0687	-0.201	0.0251	0.0389	0.19	-0.1392	0.2506	0.0489	-0.1213	0.1341	-0.0568	0.0286	0.1046	0.0195	0.2141	-17.3855	28.8713	-54.6622
43	5.3189	-2.6388	-6.79	3.486	4.1673	11.7981	-0.1304	-0.1944	0.0044	0.2797	-0.0183	0.2061	0.1951	-0.5512	0.1487	0.2495	-0.0265	0.0236	0.3159	-0.0113	0.2588	-21.7266	37.8911	-36.5379
44	1.5124	-0.4291	-0.0605	4.7273	4.6891	6.6433	-0.0776	0.1538	-0.3192	0.0015	0.2515	-0.3182	0.5222	-0.079	-0.1739	0.3035	-0.1642	0.1067	0.1311	-0.0697	0.341	-16.4158	17.7942	-64.5138
45	0.9131	-0.5123	0.1215	1.806	2.7168	9.6631	-0.0925	-0.0274	-0.0749	0.0836	0.0095	0.16	0.0794	-0.4736	0.083	0.1649	-0.1482	0.0681	0.2039	-0.0271	0.2917	-24.5546	23.856	-57.9692
46	6.4418	2.2355	4.4778	2.8896	3.0556	7.4019	-0.0321	-0.0611	-0.2417	0.0916	-0.0193	0.1695	0.3777	-0.3487	0.0514	0.2525	-0.1246	0.0995	0.1359	0.011	0.2631	-19.5712	19.0752	-48.3834
47	2.4259	3.5092	2.221	8.8702	5.2897	4.4351	-0.0221	0.0768	-0.1774	-0.0202	0.1157	-0.2863	0.2059	-0.147	-0.0936	0.2271	-0.0793	0.0835	0.0738	0.0212	0.2226	-14.9859	21.0603	-54.3073
48	1.8708	0.9075	0.8261	2.2	3.1704	6.8398	0.0197	-0.2123	-0.052	0.1547	0.0022	-0.1461	0.0324	0.0786	-0.0219	0.2171	0.0144	0.0182	0.2084	0.016	0.216	-11.469	43.4576	-34.4317
49	1.1251	-1.7634	-2.0113	6.4369	3.3316	3.6465	-0.0555	-0.1195	-0.0027	0.3487	0.078	-0.2036	0.1081	0.1334	-0.0225	0.1497	0.0066	0.0286	0.1499	0.0217	0.2065	-10.3468	38.7506	-39.027
50	9.0048	6.4951	9.498	12.1671	10.7354	12.0788	0.559	0.185	-0.2347	0.366	-0.2689	-0.3241	0.7022	-0.0835	-0.2901	0.4953	-0.1809	0.1401	0.1255	0.0102	0.3936	-14.2732	10.8019	-51.9163
51	1.702	0.3748	-1.2323	1.5823	-0.0844	1.0245	-0.1673	0.1027	0.0698	0.1053	0.1303	0.041	0.2615	0.1067	0.037	0.2303	0.1622	0.0636	0.2782	0.1171	0.1866	10.7297	28.4207	-43.3069
52	3.2523	-0.4954	-1.3401	0.1501	0.4183	6.7717	0.1902	-0.1753	0.1063	0.0384	0.1407	-0.1836	0.4616	1.1717	-0.3309	0.2751	0.1695	-0.0343	0.5133	-0.0387	0.522	29.7092	25.5957	-51.7371
53	8.2189	4.3753	0.2544	2.4999	-0.2073	0.8529	-0.0535	0.0481	0.1185	-0.0884	-0.0006	0.1017	0.2756	0.1461	0.0541	0.2267	0.0719	0.0887	0.0885	0.0376	0.226	5.891	25.3816	-44.9297
54	0.7542	2.0403	1.7851	5.6185	4.991	4.5495	0.0495	-0.0593	0.0487	-0.0101	-0.1183	0.1694	-0.1441	-0.152	0.0688	0.3232	-0.0047	0.0187	0.3057	0.0191	0.3508	-12.7685	12.6018	-39.2617
55	5.4534	1.0806	0.0915	1.0224	0.2498	0.8954	-0.0213	-0.3238	-0.0708	0.1315	-0.0142	0.0204	0.0563	-0.1526	0.0355	0.2485	0.0071	0.0272	0.1911	0.0203	0.2162	-4.308	23.8159	-35.8735
56	4.981	1.5723	1.8027	3.3541	4.9187	10.9044	0.0121	-0.1837	-0.1627	0.3632	-0.1177	-0.1604	0.2533	-0.1394	0.1055	0.2314	0.0504	0.0344	0.0884	0.0775	0.2057	11.3277	28.4406	-32.1103
57	6.2069	2.5128	-0.2156	2.1083	-0.1028	1.9405	0.0473	-0.1823	-0.3061	0.1775	-0.0975	-0.0992	0.365	0.1821	0.0503	0.2775	0.0884	0.0687	0.0428	0.0496	0.2353	8.2969	19.9951	-41.2847
58	8.985	3.7865	-1.3256	4.8698	-2.097	2.9242	-0.092	0.0882	-0.2073	0.072	0.0796	-0.5672	-0.245	0.5707	0.0124	0.1887	-0.0128	0.0333	0.3368	0.014	0.2798	25.7532	43.5958	-46.9106
59	5.8337	6.7008	-4.0657	10.9124	-7.4034	6.8127	0.0132	-0.2195	-0.3047	0.071	-0.2756	-0.3257	0.177	0.3305	0.2624	0.2648	0.0989	0.0728	0.0555	0.0124	0.194	9.4206	20.3064	-49.1766
60	3.9087	0.5889	-6.1015	6.6911	-0.9035	9.8924	-0.0341	0.015	-0.3555	-0.1592	-0.1656	0.0473	0.157	0.0416	0.1997	0.3987	-0.0228	-0.0118	0.3259	-0.0019	0.4854	-1.2822	2.8639	-44.0841
61	5.5685	0.0032	0.618	4.176	-6.0532	12.985	0.0446	0.8502	0.6381	-0.375	0.0437	-0.1435	-0.2423	0.2187	-0.0884	0.4995	-0.0793	0.0301	0.2548	0.0545	0.4274	12.0812	71.7921	-77.1298
62	0.2845	-0.1442	0.8927	4.5684	-6.4855	11.4256	0.0803	-0.0154	-0.0029	0.025	0.0569	0.1434	-0.0286	0.2067	-0.1372	0.1622	-0.0759	0.0291	0.1965	0.0356	0.2091	16.6714	50.1879	-50.5002
63	0.9856	0.2019	1.6426	6.974	-1.5597	5.1387	0.0098	-0.2891	0.0191	0.1856	0.0382	-0.234	-0.224	0.1091	-0.048	0.2287	-0.0264	0.0073	0.3438	0.0068	0.2302	19.002	41.3209	-30.2459
64	1.0315	1.1218	-1.3383	6.5873	-6.8044	7.248	-0.0291	-0.1179	0.001	0.0873	0.1244	0.1024	-0.1913	0.0366	-0.0953	0.1999	-0.0432	0.003	0.1349	-0.0107	0.2133	13.4303	54.2379	-50.4099
65	1.6622	-0.3726	-1.0006	1.4764	-1.1397	5.1081	-0.1097	-0.1725	0.004	0.0841	-0.1011	-0.2941	-0.3316	0.6998	0.2108	0.2352	-0.1612	-0.0037	0.172	0.0065	0.2463	21.0358	59.4119	-54.7536
66	12.0052	3.6125	-8.8217	2.9322	-3.5738	11.8085	0.0751	0.0047	0.2928	0.1472	-0.047	-0.0822	-0.5758	0.0693	-0.0281	0.2867	-0.1172	-0.0196	0.1831	0.0093	0.2272	21.1099	64.5857	-49.3394
67	3.8996	5.8072	-2.839	11.263	-6.0377	4.2171	-0.0697	0.131	0.1058	-0.0563	0.2689	0.1835	-0.1177	0.0053	-0.1992	0.2165	-0.0609	0.0303	0.0736	-0.0132	0.1793	12.6584	59.0692	-51.7059
68	2.1994	0.7511	-3.2957	0.4964	-2.0114	8.2614	-0.0199	-0.0798	0.0035	0.0097	0.004	0.0163	-0.0626	0.0472	0.0159	0.1935	0.0142	0.0074	0.0557	0.0525	0.1754	8.9163	36.5126	-31.9792
69	0.674	-2.595	1.085	10.3936	-4.7957	2.721	0.0413	-0.0387	-0.1714	-0.1409	0.1006	0.5634	-0.0214	-0.0394	-0.1419	0.186	-0.0078	0.0188	0.1032	0.0478	0.2226	2.9397	46.1652	-43.1703
70	7.4966	4.4514	-3.9336	12.1076	-4.7796	6.0916	-0.0235	0.3466	0.3001	-0.116	0.1626	0.3407	-0.4804	0.3619	-0.1391	0.3961	-0.0664	-0.0074	0.1063	-0.0167	0.2841	12.4637	69.8349	-49.7176
71	9.6401	5.5819	-0.1291	4.2379	0.12	1.1088	-0.063	0.1461	-0.1578	-0.0453	0.0331	-0.0099	-0.1558	-0.1068	0.0299	0.1813	0.0412	0.0144	0.0607	0.001	0.1474	-6.4642	51.116	-44.4271
72	3.5504	-4.1898	4.4581	9.9202	-9.5007	11.1838	-0.0394	-0.1614	0.0127	-0.4461	0.176	0.2602	0.2469	-0.8722	-0.1366	0.1954	0.0951	0.0571	0.2715	-0.0442	0.2698	-28.0845	56.3054	-49.9506
73	1.8335	0.2978	0.5481	1.0116	0.1988	1.8701	0.0213	0.1559	-0.1041	0.0791	-0.0095	0.1775	-0.2538	-0.3623	-0.0118	0.2176	0.0972	0.0471	0.1413	-0.0132	0.2499	-18.1905	54.3053	-50.6061
74	1.7856	1.4047	1.8386	2.1518	-0.3374	4.9403	0.0391	-0.1556	0.0962	0.4213	-0.2027	0.0123	-0.6325	0.0111	0.1636	0.5388	-0.0314	-0.0345	0.4679	0.0128	0.4806	8.9829	67.9542	-37.8223
75	6.5381	1.8416	0.7188	0.7715	0.6024	0.7743	0.0096	-0.3211	0.0125	0.0591	-0.0447	0.0081	-0.034	0.0423	0.0351	0.2764	0.0143	0.0011	0.1987	0.0099	0.2012	-2.5406	55.7677	-35.803
76	2.0317	-2.1048	3.143	2.4181	-4.1525	9.7248	-0.3298	-0.3242	0.2257	0.4454	0.2215	-0.1073	-0.5956	-0.5239	0.1083	0.3063	0.0039	0.114	0.3182	-0.0782	0.2833	-21.0367	53.457	-36.0567
77	5.1285	2.3863	1.8052	3.1076	1.6094	3.7628	0.0469	-0.2527	0.1685	0.2994	-0.0807	0.0388	-0.2689	-0.1248	0.0338	0.2705	0.0735	0.0261	0.037	-0.0004	0.1927	-9.8821	61.0248	-42.7081
78	7.5463	2.98	2.1218	5.2011	2.3816	4.4677	0.0094	0.0258	0.0613	0.0279	-0.0002	0.5252	0.2186	-0.7669	-0.0093	0.1884	-0.0049	0.0556	0.3268	-0.0231	0.3041	-27.6478	37.0751	-51.3667
79	4.5317	4.8043	3.4303	8.1899	6.286	7.6851	0.0134	-0.1158	0.1378	0.1586	-0.1468	0.0697	-0.1597	-0.1988	0.1334	0.2483	0.1059	0.0263	0.0546	0.0112	0.1679	-11.0651	60.3258	-50.6365
80	2.2682	-2.3394	4.4225	9.4659	-3.9882	8.7561	-0.1571	-0.0205	0.2278	0.104	-0.0967	-0.2867	-0.2892	-0.0275	0.2538	0.3862	-0.0149	0.0059	0.34	-0.0206	0.44	-1.409	77.5883	-43.3361

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Selection details
1	X-RAY DIFFRACTION	1	ALL	{ AAA\|2-12 }
2	X-RAY DIFFRACTION	2	ALL	{ AAA\|13-27 }
3	X-RAY DIFFRACTION	3	ALL	{ AAA\|28-36 }
4	X-RAY DIFFRACTION	4	ALL	{ AAA37-53 }
5	X-RAY DIFFRACTION	5	ALL	{ AAA\|54-79 }
6	X-RAY DIFFRACTION	6	ALL	{ AAA\|80-98 }
7	X-RAY DIFFRACTION	7	ALL	{ AAA\|99-111 }
8	X-RAY DIFFRACTION	8	ALL	{ AAA\|112-118 }
9	X-RAY DIFFRACTION	9	ALL	{ AAA\|119-136 }
10	X-RAY DIFFRACTION	10	ALL	{ AAA\|137-147 }
11	X-RAY DIFFRACTION	11	ALL	{ AAA\|148-164 }
12	X-RAY DIFFRACTION	12	ALL	{ AAA\|165-181 }
13	X-RAY DIFFRACTION	13	ALL	{ AAA\|182-195 }
14	X-RAY DIFFRACTION	14	ALL	{ AAA\|196-199 }
15	X-RAY DIFFRACTION	15	ALL	{ AAA\|200-210 }
16	X-RAY DIFFRACTION	16	ALL	{ AAA\|211-225 }
17	X-RAY DIFFRACTION	17	ALL	{ AAA\|226-258 }
18	X-RAY DIFFRACTION	18	ALL	{ AAA\|259-280 }
19	X-RAY DIFFRACTION	19	ALL	{ AAA\|281-294 }
20	X-RAY DIFFRACTION	20	ALL	{ AAA\|295-301 }
21	X-RAY DIFFRACTION	21	ALL	{ BBB\|1-6 }
22	X-RAY DIFFRACTION	22	ALL	{ BBB\|7-14 }
23	X-RAY DIFFRACTION	23	ALL	{ BBB\|15-26 }
24	X-RAY DIFFRACTION	24	ALL	{ BBB\|27-36 }
25	X-RAY DIFFRACTION	25	ALL	{ BBB\|37-48 }
26	X-RAY DIFFRACTION	26	ALL	{ BBB\|49-89 }
27	X-RAY DIFFRACTION	27	ALL	{ BBB\|90-126 }
28	X-RAY DIFFRACTION	28	ALL	{ BBB\|127-136 }
29	X-RAY DIFFRACTION	29	ALL	{ BBB\|137-147 }
30	X-RAY DIFFRACTION	30	ALL	{ BBB\|148-165 }
31	X-RAY DIFFRACTION	31	ALL	{ BBB\|166-181 }
32	X-RAY DIFFRACTION	32	ALL	{ BBB\|182-193 }
33	X-RAY DIFFRACTION	33	ALL	{ BBB\|194-199 }
34	X-RAY DIFFRACTION	34	ALL	{ BBB\|200-217 }
35	X-RAY DIFFRACTION	35	ALL	{ BBB\|218-225 }
36	X-RAY DIFFRACTION	36	ALL	{ BBB\|226-253 }
37	X-RAY DIFFRACTION	37	ALL	{ BBB\|254-266 }
38	X-RAY DIFFRACTION	38	ALL	{ BBB\|267-280 }
39	X-RAY DIFFRACTION	39	ALL	{ BBB\|281-294 }
40	X-RAY DIFFRACTION	40	ALL	{ BBB\|295-300 }
41	X-RAY DIFFRACTION	41	ALL	{ CCC\|4-12 }
42	X-RAY DIFFRACTION	42	ALL	{ CCC\|13-27 }
43	X-RAY DIFFRACTION	43	ALL	{ CCC\|28-37 }
44	X-RAY DIFFRACTION	44	ALL	{ CCC\|38-54 }
45	X-RAY DIFFRACTION	45	ALL	{ CCC\|55-79 }
46	X-RAY DIFFRACTION	46	ALL	{ CCC\|80-96 }
47	X-RAY DIFFRACTION	47	ALL	{ CCC\|97-111 }
48	X-RAY DIFFRACTION	48	ALL	{ CCC\|112-118 }
49	X-RAY DIFFRACTION	49	ALL	{ CCC\|119-136 }
50	X-RAY DIFFRACTION	50	ALL	{ CCC\|137-147 }
51	X-RAY DIFFRACTION	51	ALL	{ CCC\|148-168 }
52	X-RAY DIFFRACTION	52	ALL	{ CCC\|169-181 }
53	X-RAY DIFFRACTION	53	ALL	{ CCC\|182-195 }
54	X-RAY DIFFRACTION	54	ALL	{ CCC\|196-200 }
55	X-RAY DIFFRACTION	55	ALL	{ CCC\|201-213 }
56	X-RAY DIFFRACTION	56	ALL	{ CCC\|214-225 }
57	X-RAY DIFFRACTION	57	ALL	{ CCC\|226-258 }
58	X-RAY DIFFRACTION	58	ALL	{ CCC\|259-280 }
59	X-RAY DIFFRACTION	59	ALL	{ CCC\|281-294 }
60	X-RAY DIFFRACTION	60	ALL	{ CCC\|295-301 }
61	X-RAY DIFFRACTION	61	ALL	{ DDD\|3-14 }
62	X-RAY DIFFRACTION	62	ALL	{ DDD\|15-27 }
63	X-RAY DIFFRACTION	63	ALL	{ DDD\|28-34 }
64	X-RAY DIFFRACTION	64	ALL	{ DDD\|35-45 }
65	X-RAY DIFFRACTION	65	ALL	{ DDD\|46-87 }
66	X-RAY DIFFRACTION	66	ALL	{ DDD\|88-97 }
67	X-RAY DIFFRACTION	67	ALL	{ DDD\|98-111 }
68	X-RAY DIFFRACTION	68	ALL	{ DDD\|112-126 }
69	X-RAY DIFFRACTION	69	ALL	{ DDD\|127-136 }
70	X-RAY DIFFRACTION	70	ALL	{ DDD\|137-147 }
71	X-RAY DIFFRACTION	71	ALL	{ DDD\|148-160 }
72	X-RAY DIFFRACTION	72	ALL	{ DDD\|161-170 }
73	X-RAY DIFFRACTION	73	ALL	{ DDD\|171-194 }
74	X-RAY DIFFRACTION	74	ALL	{ DDD\|195-200 }
75	X-RAY DIFFRACTION	75	ALL	{ DDD\|201-217 }
76	X-RAY DIFFRACTION	76	ALL	{ DDD\|218-229 }
77	X-RAY DIFFRACTION	77	ALL	{ DDD\|230-258 }
78	X-RAY DIFFRACTION	78	ALL	{ DDD\|259-280 }
79	X-RAY DIFFRACTION	79	ALL	{ DDD\|281-294 }
80	X-RAY DIFFRACTION	80	ALL	{ DDD\|295-301 }

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