PDB-8joh: structure of Echinococcus multilocularis Cystatin B

ID or keywords:

Entry

Database: PDB / ID: 8joh

Title

structure of Echinococcus multilocularis Cystatin B

Components

Cystatin B Stefin B

Keywords

HYDROLASE / Inhibitor

Function / homology

Proteinase inhibitor I25A, stefin / Cystatin domain / Cystatin domain / Cystatin superfamily / cysteine-type endopeptidase inhibitor activity / cytosol / Cystatin B Stefin B

Function and homology information

Biological species

Echinococcus multilocularis (invertebrata)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.04 Å

Authors

Huang, S.Q. / Hong, W.B.

Funding support

China, 1items

Citation

Journal: To Be Published
Title: Crystal Structure of Echinococcus multilocularis Cystatin B
Authors: Huang, S.Q. / Hong, W.B.

History

Deposition	Jun 7, 2023	Deposition site: PDBJ / Processing site: PDBC
Revision 1.0	Jun 12, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8joh.cif.gz	167.9 KB	Display	PDBx/mmCIF format
PDB format	pdb8joh.ent.gz	129.8 KB	Display	PDB format
PDBx/mmJSON format	8joh.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8joh_validation.pdf.gz	493 KB	Display	wwPDB validaton report
Full document	8joh_full_validation.pdf.gz	511.2 KB	Display
Data in XML	8joh_validation.xml.gz	27.1 KB	Display
Data in CIF	8joh_validation.cif.gz	38.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jo/8joh ftp://data.pdbj.org/pub/pdb/validation_reports/jo/8joh	HTTPS FTP

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Related structure data

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	#224 - Aug 2018 Legumain similarity (2)

Deposited unit

A: Cystatin B Stefin B

B: Cystatin B Stefin B

D: Cystatin B Stefin B

F: Cystatin B Stefin B

C: Cystatin B Stefin B

E: Cystatin B Stefin B

G: Cystatin B Stefin B

H: Cystatin B Stefin B

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

1

A: Cystatin B Stefin B

B: Cystatin B Stefin B

D: Cystatin B Stefin B

F: Cystatin B Stefin B

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

2

A: Cystatin B Stefin B

D: Cystatin B Stefin B

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

3

B: Cystatin B Stefin B

F: Cystatin B Stefin B

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

4

C: Cystatin B Stefin B

E: Cystatin B Stefin B

G: Cystatin B Stefin B

H: Cystatin B Stefin B

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

5

C: Cystatin B Stefin B

G: Cystatin B Stefin B

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

6

E: Cystatin B Stefin B

H: Cystatin B Stefin B

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

Unit cell

Length a, b, c (Å)	72.720, 65.990, 92.710
Angle α, β, γ (deg.)	90.000, 103.381, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
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	CYS	CYS	GLU	GLU	A	A	4 - 100	4 - 100
2	1	1	CYS	CYS	GLU	GLU	B	B	4 - 100	4 - 100
3	2	2	MET	MET	GLU	GLU	A	A	3 - 100	3 - 100
4	2	2	MET	MET	GLU	GLU	D	C	3 - 100	3 - 100
5	3	3	MET	MET	HIS	HIS	A	A	3 - 101	3 - 101
6	3	3	MET	MET	HIS	HIS	F	D	3 - 101	3 - 101
7	4	4	MET	MET	HIS	HIS	A	A	3 - 102	3 - 102
8	4	4	MET	MET	HIS	HIS	C	E	3 - 102	3 - 102
9	5	5	MET	MET	HIS	HIS	A	A	3 - 102	3 - 102
10	5	5	MET	MET	HIS	HIS	E	F	3 - 102	3 - 102
11	6	6	CYS	CYS	GLU	GLU	A	A	4 - 100	4 - 100
12	6	6	CYS	CYS	GLU	GLU	G	G	4 - 100	4 - 100
13	7	7	CYS	CYS	GLU	GLU	A	A	4 - 100	4 - 100
14	7	7	CYS	CYS	GLU	GLU	H	H	4 - 100	4 - 100
15	8	8	CYS	CYS	GLU	GLU	B	B	4 - 100	4 - 100
16	8	8	CYS	CYS	GLU	GLU	D	C	4 - 100	4 - 100
17	9	9	CYS	CYS	GLU	GLU	B	B	4 - 100	4 - 100
18	9	9	CYS	CYS	GLU	GLU	F	D	4 - 100	4 - 100
19	10	10	CYS	CYS	HIS	HIS	B	B	4 - 101	4 - 101
20	10	10	CYS	CYS	HIS	HIS	C	E	4 - 101	4 - 101
21	11	11	CYS	CYS	GLU	GLU	B	B	4 - 100	4 - 100
22	11	11	CYS	CYS	GLU	GLU	E	F	4 - 100	4 - 100
23	12	12	CYS	CYS	HIS	HIS	B	B	4 - 101	4 - 101
24	12	12	CYS	CYS	HIS	HIS	G	G	4 - 101	4 - 101
25	13	13	CYS	CYS	HIS	HIS	B	B	4 - 101	4 - 101
26	13	13	CYS	CYS	HIS	HIS	H	H	4 - 101	4 - 101
27	14	14	MET	MET	GLU	GLU	D	C	3 - 100	3 - 100
28	14	14	MET	MET	GLU	GLU	F	D	3 - 100	3 - 100
29	15	15	MET	MET	HIS	HIS	D	C	3 - 101	3 - 101
30	15	15	MET	MET	HIS	HIS	C	E	3 - 101	3 - 101
31	16	16	MET	MET	GLU	GLU	D	C	3 - 100	3 - 100
32	16	16	MET	MET	GLU	GLU	E	F	3 - 100	3 - 100
33	17	17	CYS	CYS	GLU	GLU	D	C	4 - 100	4 - 100
34	17	17	CYS	CYS	GLU	GLU	G	G	4 - 100	4 - 100
35	18	18	CYS	CYS	GLU	GLU	D	C	4 - 100	4 - 100
36	18	18	CYS	CYS	GLU	GLU	H	H	4 - 100	4 - 100
37	19	19	MET	MET	HIS	HIS	F	D	3 - 102	3 - 102
38	19	19	MET	MET	HIS	HIS	C	E	3 - 102	3 - 102
39	20	20	MET	MET	HIS	HIS	F	D	3 - 101	3 - 101
40	20	20	MET	MET	HIS	HIS	E	F	3 - 101	3 - 101
41	21	21	CYS	CYS	GLU	GLU	F	D	4 - 100	4 - 100
42	21	21	CYS	CYS	GLU	GLU	G	G	4 - 100	4 - 100
43	22	22	CYS	CYS	GLU	GLU	F	D	4 - 100	4 - 100
44	22	22	CYS	CYS	GLU	GLU	H	H	4 - 100	4 - 100
45	23	23	MET	MET	HIS	HIS	C	E	3 - 102	3 - 102
46	23	23	MET	MET	HIS	HIS	E	F	3 - 102	3 - 102
47	24	24	CYS	CYS	HIS	HIS	C	E	4 - 101	4 - 101
48	24	24	CYS	CYS	HIS	HIS	G	G	4 - 101	4 - 101
49	25	25	CYS	CYS	HIS	HIS	C	E	4 - 101	4 - 101
50	25	25	CYS	CYS	HIS	HIS	H	H	4 - 101	4 - 101
51	26	26	CYS	CYS	GLU	GLU	E	F	4 - 100	4 - 100
52	26	26	CYS	CYS	GLU	GLU	G	G	4 - 100	4 - 100
53	27	27	CYS	CYS	GLU	GLU	E	F	4 - 100	4 - 100
54	27	27	CYS	CYS	GLU	GLU	H	H	4 - 100	4 - 100
55	28	28	CYS	CYS	HIS	HIS	G	G	4 - 101	4 - 101
56	28	28	CYS	CYS	HIS	HIS	H	H	4 - 101	4 - 101

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
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56

#1: Protein	Cystatin B Stefin B Mass: 11998.584 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Echinococcus multilocularis (invertebrata) Gene: EmuJ_000159200 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A087VZV0

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.25 Å³/Da / Density % sol: 45.44 %
Crystal grow	Temperature: 289.15 K / Method: vapor diffusion, sitting drop Details: 30% PEG400 100 mM Tris base/ Hydrochloric acid pH 8.5 200 mM Magnesium chloride

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL02U1 / Wavelength: 0.979 Å
Detector	Type: DECTRIS EIGER2 X 9M / Detector: PIXEL / Date: Sep 19, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 2.04→53.314 Å / Num. obs: 54430 / % possible obs: 99.6 % / Redundancy: 6.6 % / CC_1/2: 0.997 / Net I/σ(I): 11.6
Reflection shell	Resolution: 2.04→2.09 Å / Num. unique obs: 4003 / CC_1/2: 0.758

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Processing

Software

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

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.04→53.314 Å / Cor.coef. F_o:F_c: 0.939 / Cor.coef. F_o:F_c free: 0.925 / WR_factor R_free: 0.288 / WR_factor R_work: 0.255 / SU B: 6.821 / SU ML: 0.178 / Average fsc free: 0.8383 / Average fsc work: 0.8555 / Cross valid method: THROUGHOUT / ESU R: 0.25 / ESU R Free: 0.203
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2816	2726	5.015 %
R_work	0.2497	51631	-
all	0.251	-	-
obs	-	54357	99.489 %

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: 47.393 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-2.72 Å²	0 Å²	-0.141 Å²
2-	-	4.135 Å²	0 Å²
3-	-	-	-1.211 Å²

Refinement step

Cycle: LAST / Resolution: 2.04→53.314 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6219	0	0	0	6219

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.013	6376
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	5892
X-RAY DIFFRACTION	r_angle_refined_deg	1.666	1.64	8659
X-RAY DIFFRACTION	r_angle_other_deg	1.305	1.581	13622
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.973	5	781
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.252	22.823	333
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.098	15	1064
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	24.958	15	32
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	799
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	7188
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1380
X-RAY DIFFRACTION	r_nbd_refined	0.217	0.2	1044
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.199	0.2	5140
X-RAY DIFFRACTION	r_nbtor_refined	0.151	0.2	2946
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.08	0.2	3299
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.174	0.2	79
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.238	0.2	18
X-RAY DIFFRACTION	r_nbd_other	0.299	0.2	91
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.226	0.2	10
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.048	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	3.862	4.745	3151
X-RAY DIFFRACTION	r_mcbond_other	3.862	4.745	3150
X-RAY DIFFRACTION	r_mcangle_it	5.55	7.1	3923
X-RAY DIFFRACTION	r_mcangle_other	5.549	7.1	3924
X-RAY DIFFRACTION	r_scbond_it	5.272	5.286	3225
X-RAY DIFFRACTION	r_scbond_other	5.271	5.286	3226
X-RAY DIFFRACTION	r_scangle_it	7.756	7.702	4736
X-RAY DIFFRACTION	r_scangle_other	7.755	7.702	4737
X-RAY DIFFRACTION	r_lrange_it	10.968	90.271	22824
X-RAY DIFFRACTION	r_lrange_other	10.968	90.269	22825
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.126	0.05	2533
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.15	0.05	2515
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.148	0.05	2582
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.141	0.05	2456
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.137	0.05	2596
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.215	0.05	2262
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.142	0.05	2497
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.135	0.05	2552
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.144	0.05	2524
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.134	0.05	2442
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.082	0.05	2672
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.201	0.05	2382
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.133	0.05	2552
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.141	0.05	2577
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.146	0.05	2428
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.134	0.05	2560
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.187	0.05	2392
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.121	0.05	2554
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.147	0.05	2488
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.155	0.05	2570
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.197	0.05	2379
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.106	0.05	2645
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.139	0.05	2482
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.209	0.05	2231
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.133	0.05	2454
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.205	0.05	2350
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.131	0.05	2535
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.199	0.05	2403

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.12555	0.05007
1	2	B	X-RAY DIFFRACTION	Local ncs	0.12555	0.05007
2	3	A	X-RAY DIFFRACTION	Local ncs	0.14995	0.05007
2	4	D	X-RAY DIFFRACTION	Local ncs	0.14995	0.05007
3	5	A	X-RAY DIFFRACTION	Local ncs	0.14769	0.05007
3	6	F	X-RAY DIFFRACTION	Local ncs	0.14769	0.05007
4	7	A	X-RAY DIFFRACTION	Local ncs	0.14096	0.05007
4	8	C	X-RAY DIFFRACTION	Local ncs	0.14096	0.05007
5	9	A	X-RAY DIFFRACTION	Local ncs	0.13662	0.05007
5	10	E	X-RAY DIFFRACTION	Local ncs	0.13662	0.05007
6	11	A	X-RAY DIFFRACTION	Local ncs	0.21478	0.05006
6	12	G	X-RAY DIFFRACTION	Local ncs	0.21478	0.05006
7	13	A	X-RAY DIFFRACTION	Local ncs	0.14205	0.05007
7	14	H	X-RAY DIFFRACTION	Local ncs	0.14205	0.05007
8	15	B	X-RAY DIFFRACTION	Local ncs	0.13537	0.05008
8	16	D	X-RAY DIFFRACTION	Local ncs	0.13537	0.05008
9	17	B	X-RAY DIFFRACTION	Local ncs	0.14363	0.05008
9	18	F	X-RAY DIFFRACTION	Local ncs	0.14363	0.05008
10	19	B	X-RAY DIFFRACTION	Local ncs	0.1343	0.05009
10	20	C	X-RAY DIFFRACTION	Local ncs	0.1343	0.05009
11	21	B	X-RAY DIFFRACTION	Local ncs	0.08166	0.05008
11	22	E	X-RAY DIFFRACTION	Local ncs	0.08166	0.05008
12	23	B	X-RAY DIFFRACTION	Local ncs	0.20091	0.05008
12	24	G	X-RAY DIFFRACTION	Local ncs	0.20091	0.05008
13	25	B	X-RAY DIFFRACTION	Local ncs	0.13301	0.05008
13	26	H	X-RAY DIFFRACTION	Local ncs	0.13301	0.05008
14	27	D	X-RAY DIFFRACTION	Local ncs	0.14072	0.05008
14	28	F	X-RAY DIFFRACTION	Local ncs	0.14072	0.05008
15	29	D	X-RAY DIFFRACTION	Local ncs	0.14557	0.05008
15	30	C	X-RAY DIFFRACTION	Local ncs	0.14557	0.05008
16	31	D	X-RAY DIFFRACTION	Local ncs	0.1339	0.05007
16	32	E	X-RAY DIFFRACTION	Local ncs	0.1339	0.05007
17	33	D	X-RAY DIFFRACTION	Local ncs	0.18687	0.05007
17	34	G	X-RAY DIFFRACTION	Local ncs	0.18687	0.05007
18	35	D	X-RAY DIFFRACTION	Local ncs	0.12124	0.05007
18	36	H	X-RAY DIFFRACTION	Local ncs	0.12124	0.05007
19	37	F	X-RAY DIFFRACTION	Local ncs	0.14691	0.05008
19	38	C	X-RAY DIFFRACTION	Local ncs	0.14691	0.05008
20	39	F	X-RAY DIFFRACTION	Local ncs	0.15463	0.05007
20	40	E	X-RAY DIFFRACTION	Local ncs	0.15463	0.05007
21	41	F	X-RAY DIFFRACTION	Local ncs	0.19749	0.05008
21	42	G	X-RAY DIFFRACTION	Local ncs	0.19749	0.05008
22	43	F	X-RAY DIFFRACTION	Local ncs	0.10573	0.05008
22	44	H	X-RAY DIFFRACTION	Local ncs	0.10573	0.05008
23	45	C	X-RAY DIFFRACTION	Local ncs	0.13913	0.05008
23	46	E	X-RAY DIFFRACTION	Local ncs	0.13913	0.05008
24	47	C	X-RAY DIFFRACTION	Local ncs	0.20942	0.05008
24	48	G	X-RAY DIFFRACTION	Local ncs	0.20942	0.05008
25	49	C	X-RAY DIFFRACTION	Local ncs	0.13327	0.05008
25	50	H	X-RAY DIFFRACTION	Local ncs	0.13327	0.05008
26	51	E	X-RAY DIFFRACTION	Local ncs	0.20509	0.05007
26	52	G	X-RAY DIFFRACTION	Local ncs	0.20509	0.05007
27	53	E	X-RAY DIFFRACTION	Local ncs	0.13131	0.05007
27	54	H	X-RAY DIFFRACTION	Local ncs	0.13131	0.05007
28	55	G	X-RAY DIFFRACTION	Local ncs	0.19902	0.05007
28	56	H	X-RAY DIFFRACTION	Local ncs	0.19902	0.05007

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 (%)
2.04-2.093	0.352	227	0.331	3774	X-RAY DIFFRACTION	99.5026
2.093-2.15	0.352	194	0.31	3717	X-RAY DIFFRACTION	99.4659
2.15-2.213	0.354	192	0.33	3607	X-RAY DIFFRACTION	99.7899
2.213-2.281	0.413	189	0.402	3466	X-RAY DIFFRACTION	98.3585
2.281-2.355	0.371	168	0.313	3373	X-RAY DIFFRACTION	99.6342
2.355-2.438	0.317	151	0.285	3299	X-RAY DIFFRACTION	99.9131
2.438-2.53	0.344	166	0.277	3201	X-RAY DIFFRACTION	99.8517
2.53-2.633	0.346	173	0.288	3024	X-RAY DIFFRACTION	99.8438
2.633-2.75	0.328	163	0.28	2925	X-RAY DIFFRACTION	99.5166
2.75-2.884	0.305	137	0.262	2823	X-RAY DIFFRACTION	99.5962
2.884-3.04	0.268	128	0.261	2675	X-RAY DIFFRACTION	99.6091
3.04-3.224	0.303	146	0.255	2504	X-RAY DIFFRACTION	99.5866
3.224-3.447	0.305	123	0.261	2410	X-RAY DIFFRACTION	99.8423
3.447-3.722	0.322	100	0.246	2227	X-RAY DIFFRACTION	99.7428
3.722-4.077	0.249	119	0.228	2047	X-RAY DIFFRACTION	99.8157
4.077-4.557	0.206	100	0.182	1856	X-RAY DIFFRACTION	99.6434
4.557-5.26	0.172	85	0.17	1614	X-RAY DIFFRACTION	98.7791
5.26-6.436	0.27	74	0.222	1391	X-RAY DIFFRACTION	99.1875
6.436-9.079	0.215	67	0.216	1079	X-RAY DIFFRACTION	98.7931
8-8	0.339	24	0.266	619	X-RAY DIFFRACTION	96.1136

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