PDB-5us6: Structure of Dihydrodipicolinate Reductase from Vibrio vulnificus...

ID or keywords:

Entry

Database: PDB / ID: 5us6

Title

Structure of Dihydrodipicolinate Reductase from Vibrio vulnificus Bound to NADH and 2,6 Pyridine Dicarboxylic Acid with Intact Polyhistidine Tag

Components

4-hydroxy-tetrahydrodipicolinate reductase

Keywords

OXIDOREDUCTASE /

Lysine Biosynthesis

Function / homology

Function and homology information

4-hydroxy-tetrahydrodipicolinate reductase / oxidoreductase activity, acting on CH or CH2 groups, NAD or NADP as acceptor /

4-hydroxy-tetrahydrodipicolinate reductase / diaminopimelate biosynthetic process / lysine biosynthetic process via diaminopimelate / NAD binding /

NADP binding /

cytoplasm
Similarity search - Function

Biological species

Vibrio vulnificus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.61 Å

Authors

Mank, N.M. / Arnette, A.K. / Chruszcz, M.

Citation

Journal: Biochim Biophys Acta Gen Subj / Year: 2021
Title: Comparative structural and mechanistic studies of 4-hydroxy-tetrahydrodipicolinate reductases from Mycobacterium tuberculosis and Vibrio vulnificus.
Authors: Pote, S. / Kachhap, S. / Mank, N.J. / Daneshian, L. / Klapper, V. / Pye, S. / Arnette, A.K. / Shimizu, L.S. / Borowski, T. / Chruszcz, M.

History

Deposition	Feb 13, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Jun 30, 2021	Group: Database references / Category: citation / citation_author Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Mar 6, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5us6.cif.gz	1.1 MB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/us/5us6 ftp://data.pdbj.org/pub/pdb/validation_reports/us/5us6	HTTPS FTP

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Related structure data

Related structure data	5tejC 5tekC 5temC 5tenC 5tjyC 5tjzC 5ugvC C: citing same article (ref.)
Similar structure data	5ten-1 5tej-d 5ten-2 1arz-d 5tem-1 5z2f-1 1vm6-d 5hph-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&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: 4-hydroxy-tetrahydrodipicolinate reductase

B: 4-hydroxy-tetrahydrodipicolinate reductase

C: 4-hydroxy-tetrahydrodipicolinate reductase

D: 4-hydroxy-tetrahydrodipicolinate reductase

E: 4-hydroxy-tetrahydrodipicolinate reductase

F: 4-hydroxy-tetrahydrodipicolinate reductase

G: 4-hydroxy-tetrahydrodipicolinate reductase

H: 4-hydroxy-tetrahydrodipicolinate reductase

I: 4-hydroxy-tetrahydrodipicolinate reductase

J: 4-hydroxy-tetrahydrodipicolinate reductase

K: 4-hydroxy-tetrahydrodipicolinate reductase

L: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

387 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: 4-hydroxy-tetrahydrodipicolinate reductase

B: 4-hydroxy-tetrahydrodipicolinate reductase

C: 4-hydroxy-tetrahydrodipicolinate reductase

D: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

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

2

E: 4-hydroxy-tetrahydrodipicolinate reductase

F: 4-hydroxy-tetrahydrodipicolinate reductase

G: 4-hydroxy-tetrahydrodipicolinate reductase

H: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

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

3

I: 4-hydroxy-tetrahydrodipicolinate reductase

J: 4-hydroxy-tetrahydrodipicolinate reductase

K: 4-hydroxy-tetrahydrodipicolinate reductase

L: 4-hydroxy-tetrahydrodipicolinate reductase

hetero molecules

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

Unit cell

Length a, b, c (Å)	111.906, 115.845, 148.127
Angle α, β, γ (deg.)	90.00, 96.10, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Refine code: 0

Dom-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	MET	MET	LEU	LEU	A	A	1 - 264	26 - 289
2	1	MET	MET	LEU	LEU	B	B	1 - 264	26 - 289
1	2	MET	MET	GLY	GLY	A	A	1 - 265	26 - 290
2	2	MET	MET	GLY	GLY	C	C	1 - 265	26 - 290
1	3	MET	MET	ASN	ASN	A	A	1 - 267	26 - 292
2	3	MET	MET	ASN	ASN	D	D	1 - 267	26 - 292
1	4	MET	MET	ASN	ASN	A	A	1 - 267	26 - 292
2	4	MET	MET	ASN	ASN	E	E	1 - 267	26 - 292
1	5	MET	MET	LEU	LEU	A	A	1 - 264	26 - 289
2	5	MET	MET	LEU	LEU	F	F	1 - 264	26 - 289
1	6	MET	MET	GLY	GLY	A	A	1 - 265	26 - 290
2	6	MET	MET	GLY	GLY	G	G	1 - 265	26 - 290
1	7	MET	MET	ASN	ASN	A	A	1 - 267	26 - 292
2	7	MET	MET	ASN	ASN	H	H	1 - 267	26 - 292
1	8	MET	MET	ASN	ASN	A	A	1 - 267	26 - 292
2	8	MET	MET	ASN	ASN	I	I	1 - 267	26 - 292
1	9	MET	MET	GLY	GLY	A	A	1 - 265	26 - 290
2	9	MET	MET	GLY	GLY	J	J	1 - 265	26 - 290
1	10	MET	MET	GLY	GLY	A	A	1 - 265	26 - 290
2	10	MET	MET	GLY	GLY	K	K	1 - 265	26 - 290
1	11	MET	MET	ASN	ASN	A	A	1 - 267	26 - 292
2	11	MET	MET	ASN	ASN	L	L	1 - 267	26 - 292
1	12	MET	MET	LEU	LEU	B	B	1 - 264	26 - 289
2	12	MET	MET	LEU	LEU	C	C	1 - 264	26 - 289
1	13	MET	MET	GLY	GLY	B	B	1 - 265	26 - 290
2	13	MET	MET	GLY	GLY	D	D	1 - 265	26 - 290
1	14	MET	MET	LEU	LEU	B	B	1 - 264	26 - 289
2	14	MET	MET	LEU	LEU	E	E	1 - 264	26 - 289
1	15	GLY	GLY	GLY	GLY	B	B	0 - 265	25 - 290
2	15	GLY	GLY	GLY	GLY	F	F	0 - 265	25 - 290
1	16	MET	MET	LEU	LEU	B	B	1 - 264	26 - 289
2	16	MET	MET	LEU	LEU	G	G	1 - 264	26 - 289
1	17	MET	MET	GLY	GLY	B	B	1 - 265	26 - 290
2	17	MET	MET	GLY	GLY	H	H	1 - 265	26 - 290
1	18	MET	MET	LEU	LEU	B	B	1 - 264	26 - 289
2	18	MET	MET	LEU	LEU	I	I	1 - 264	26 - 289
1	19	GLY	GLY	LEU	LEU	B	B	0 - 264	25 - 289
2	19	GLY	GLY	LEU	LEU	J	J	0 - 264	25 - 289
1	20	MET	MET	LEU	LEU	B	B	1 - 264	26 - 289
2	20	MET	MET	LEU	LEU	K	K	1 - 264	26 - 289
1	21	MET	MET	GLY	GLY	B	B	1 - 265	26 - 290
2	21	MET	MET	GLY	GLY	L	L	1 - 265	26 - 290
1	22	MET	MET	LEU	LEU	C	C	1 - 266	26 - 291
2	22	MET	MET	LEU	LEU	D	D	1 - 266	26 - 291
1	23	MET	MET	GLY	GLY	C	C	1 - 265	26 - 290
2	23	MET	MET	GLY	GLY	E	E	1 - 265	26 - 290
1	24	MET	MET	LEU	LEU	C	C	1 - 264	26 - 289
2	24	MET	MET	LEU	LEU	F	F	1 - 264	26 - 289
1	25	MET	MET	LEU	LEU	C	C	1 - 266	26 - 291
2	25	MET	MET	LEU	LEU	G	G	1 - 266	26 - 291
1	26	MET	MET	LEU	LEU	C	C	1 - 266	26 - 291
2	26	MET	MET	LEU	LEU	H	H	1 - 266	26 - 291
1	27	MET	MET	GLY	GLY	C	C	1 - 265	26 - 290
2	27	MET	MET	GLY	GLY	I	I	1 - 265	26 - 290
1	28	MET	MET	GLY	GLY	C	C	1 - 265	26 - 290
2	28	MET	MET	GLY	GLY	J	J	1 - 265	26 - 290
1	29	MET	MET	LEU	LEU	C	C	1 - 266	26 - 291
2	29	MET	MET	LEU	LEU	K	K	1 - 266	26 - 291
1	30	MET	MET	LEU	LEU	C	C	1 - 266	26 - 291
2	30	MET	MET	LEU	LEU	L	L	1 - 266	26 - 291
1	31	MET	MET	ASN	ASN	D	D	1 - 267	26 - 292
2	31	MET	MET	ASN	ASN	E	E	1 - 267	26 - 292
1	32	MET	MET	GLY	GLY	D	D	1 - 265	26 - 290
2	32	MET	MET	GLY	GLY	F	F	1 - 265	26 - 290
1	33	MET	MET	LEU	LEU	D	D	1 - 266	26 - 291
2	33	MET	MET	LEU	LEU	G	G	1 - 266	26 - 291
1	34	MET	MET	ASN	ASN	D	D	1 - 267	26 - 292
2	34	MET	MET	ASN	ASN	H	H	1 - 267	26 - 292
1	35	MET	MET	ASN	ASN	D	D	1 - 267	26 - 292
2	35	MET	MET	ASN	ASN	I	I	1 - 267	26 - 292
1	36	MET	MET	LEU	LEU	D	D	1 - 266	26 - 291
2	36	MET	MET	LEU	LEU	J	J	1 - 266	26 - 291
1	37	MET	MET	LEU	LEU	D	D	1 - 266	26 - 291
2	37	MET	MET	LEU	LEU	K	K	1 - 266	26 - 291
1	38	MET	MET	ASN	ASN	D	D	1 - 267	26 - 292
2	38	MET	MET	ASN	ASN	L	L	1 - 267	26 - 292
1	39	MET	MET	LEU	LEU	E	E	1 - 264	26 - 289
2	39	MET	MET	LEU	LEU	F	F	1 - 264	26 - 289
1	40	MET	MET	GLY	GLY	E	E	1 - 265	26 - 290
2	40	MET	MET	GLY	GLY	G	G	1 - 265	26 - 290
1	41	MET	MET	ASN	ASN	E	E	1 - 267	26 - 292
2	41	MET	MET	ASN	ASN	H	H	1 - 267	26 - 292
1	42	MET	MET	ASN	ASN	E	E	1 - 267	26 - 292
2	42	MET	MET	ASN	ASN	I	I	1 - 267	26 - 292
1	43	MET	MET	GLY	GLY	E	E	1 - 265	26 - 290
2	43	MET	MET	GLY	GLY	J	J	1 - 265	26 - 290
1	44	MET	MET	GLY	GLY	E	E	1 - 265	26 - 290
2	44	MET	MET	GLY	GLY	K	K	1 - 265	26 - 290
1	45	MET	MET	ASN	ASN	E	E	1 - 267	26 - 292
2	45	MET	MET	ASN	ASN	L	L	1 - 267	26 - 292
1	46	MET	MET	LEU	LEU	F	F	1 - 264	26 - 289
2	46	MET	MET	LEU	LEU	G	G	1 - 264	26 - 289
1	47	MET	MET	GLY	GLY	F	F	1 - 265	26 - 290
2	47	MET	MET	GLY	GLY	H	H	1 - 265	26 - 290
1	48	MET	MET	LEU	LEU	F	F	1 - 264	26 - 289
2	48	MET	MET	LEU	LEU	I	I	1 - 264	26 - 289
1	49	GLY	GLY	LEU	LEU	F	F	0 - 264	25 - 289
2	49	GLY	GLY	LEU	LEU	J	J	0 - 264	25 - 289
1	50	MET	MET	LEU	LEU	F	F	1 - 264	26 - 289
2	50	MET	MET	LEU	LEU	K	K	1 - 264	26 - 289
1	51	MET	MET	GLY	GLY	F	F	1 - 265	26 - 290
2	51	MET	MET	GLY	GLY	L	L	1 - 265	26 - 290
1	52	MET	MET	LEU	LEU	G	G	1 - 266	26 - 291
2	52	MET	MET	LEU	LEU	H	H	1 - 266	26 - 291
1	53	MET	MET	GLY	GLY	G	G	1 - 265	26 - 290
2	53	MET	MET	GLY	GLY	I	I	1 - 265	26 - 290
1	54	MET	MET	GLY	GLY	G	G	1 - 265	26 - 290
2	54	MET	MET	GLY	GLY	J	J	1 - 265	26 - 290
1	55	MET	MET	LEU	LEU	G	G	1 - 266	26 - 291
2	55	MET	MET	LEU	LEU	K	K	1 - 266	26 - 291
1	56	MET	MET	LEU	LEU	G	G	1 - 266	26 - 291
2	56	MET	MET	LEU	LEU	L	L	1 - 266	26 - 291
1	57	MET	MET	ASN	ASN	H	H	1 - 267	26 - 292
2	57	MET	MET	ASN	ASN	I	I	1 - 267	26 - 292
1	58	MET	MET	LEU	LEU	H	H	1 - 266	26 - 291
2	58	MET	MET	LEU	LEU	J	J	1 - 266	26 - 291
1	59	MET	MET	LEU	LEU	H	H	1 - 266	26 - 291
2	59	MET	MET	LEU	LEU	K	K	1 - 266	26 - 291
1	60	MET	MET	ASP	ASP	H	H	1 - 268	26 - 293
2	60	MET	MET	ASP	ASP	L	L	1 - 268	26 - 293
1	61	MET	MET	GLY	GLY	I	I	1 - 265	26 - 290
2	61	MET	MET	GLY	GLY	J	J	1 - 265	26 - 290
1	62	MET	MET	GLY	GLY	I	I	1 - 265	26 - 290
2	62	MET	MET	GLY	GLY	K	K	1 - 265	26 - 290
1	63	MET	MET	ASN	ASN	I	I	1 - 267	26 - 292
2	63	MET	MET	ASN	ASN	L	L	1 - 267	26 - 292
1	64	MET	MET	GLY	GLY	J	J	1 - 265	26 - 290
2	64	MET	MET	GLY	GLY	K	K	1 - 265	26 - 290
1	65	MET	MET	LEU	LEU	J	J	1 - 266	26 - 291
2	65	MET	MET	LEU	LEU	L	L	1 - 266	26 - 291
1	66	MET	MET	LEU	LEU	K	K	1 - 266	26 - 291
2	66	MET	MET	LEU	LEU	L	L	1 - 266	26 - 291

NCS ensembles :

#1: Protein	4-hydroxy-tetrahydrodipicolinate reductase / / HTPA reductase Mass: 31431.605 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio vulnificus (bacteria) / Strain: CMCP6 / Gene: dapB, VV1_0567 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q8DEM0, 4-hydroxy-tetrahydrodipicolinate reductase
#2: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide Mass: 663.425 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#3: Chemical	ChemComp-PDC / PYRIDINE-2,6-DICARBOXYLIC ACID / DIPICOLINIC ACID / Dipicolinic acid Mass: 167.119 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₇H₅NO₄
#4: Chemical	... ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 23 / Source method: obtained synthetically / Formula: SO₄
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 161 / 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: 2.53 Å³/Da / Density % sol: 56.04 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / Details: 1.26 M ammonium sulfate, 0.1 M HEPES pH 7.5

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 1 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 6, 2013

Radiation

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

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 2.6→40 Å / Num. obs: 106437 / % possible obs: 93.4 % / Redundancy: 3.1 % / R_merge(I) obs: 0.086 / R_pim(I) all: 0.056 / R_rim(I) all: 0.103 / Χ²: 1.52 / Net I/av σ(I): 20.236 / Net I/σ(I): 7 / Num. measured all: 326033

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.6-2.64	3.1	0.642	0.873	0.404	0.76	0.919	93
2.64-2.69	3.1	0.555	0.915	0.35	0.658	0.937	92.8
2.69-2.74	3.1	0.474	0.919	0.298	0.561	0.928	92.6
2.74-2.8	3.1	0.396	0.938	0.25	0.47	0.969	92.6
2.8-2.86	3.1	0.339	0.948	0.214	0.401	1.005	92.9
2.86-2.93	3.1	0.285	0.966	0.18	0.338	0.985	92.7
2.93-3	3.1	0.218	0.978	0.137	0.258	1.069	92.7
3-3.08	3.1	0.188	0.982	0.119	0.223	1.097	92.8
3.08-3.17	3.1	0.161	0.985	0.102	0.191	1.189	92.6
3.17-3.28	3.1	0.131	0.988	0.083	0.156	1.214	92.8
3.28-3.39	3.1	0.112	0.991	0.071	0.133	1.339	93.3
3.39-3.53	3.1	0.096	0.994	0.061	0.114	1.431	93.9
3.53-3.69	3	0.102	0.989	0.068	0.123	2.343	91.2
3.69-3.88	3	0.088	0.993	0.057	0.106	2.449	93.9
3.88-4.13	2.9	0.076	0.994	0.05	0.091	2.065	94
4.13-4.44	3.1	0.069	0.995	0.044	0.082	2.11	96.2
4.44-4.89	3	0.066	0.994	0.043	0.079	2.163	96.6
4.89-5.6	3	0.066	0.995	0.043	0.078	2.038	95.7
5.6-7.05	3.1	0.057	0.997	0.036	0.068	1.788	94.6
7.05-40	3	0.051	0.995	0.034	0.062	2.48	91.2

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
HKL-2000		data collection
SCALEPACK		data scaling
PDB_EXTRACT	3.2	data extraction

Refinement

Resolution: 2.61→40 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.938 / SU B: 28.234 / SU ML: 0.271 / Cross valid method: THROUGHOUT / ESU R: 1.266 / ESU R Free: 0.339 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25684	5512	5.2 %	RANDOM
R_work	0.22756	-	-	-
obs	0.22907	100856	92.71 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 65.147 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	5.44 Å²	-0 Å²	1.82 Å²
2-	-	-5.7 Å²	0 Å²
3-	-	-	-0.13 Å²

Refinement step

Cycle: 1 / Resolution: 2.61→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	23010	0	619	161	23790

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.019	23990
X-RAY DIFFRACTION	r_bond_other_d	0	0.02	21985
X-RAY DIFFRACTION	r_angle_refined_deg	1.754	1.972	32631
X-RAY DIFFRACTION	r_angle_other_deg	3.857	3	50602
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.78	5	3141
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.887	24.615	949
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.69	15	3636
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.698	15	120
X-RAY DIFFRACTION	r_chiral_restr	0.096	0.2	3836
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	27138
X-RAY DIFFRACTION	r_gen_planes_other	0.01	0.02	4710
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	2.684	3.921	12618
X-RAY DIFFRACTION	r_mcbond_other	2.682	3.921	12617
X-RAY DIFFRACTION	r_mcangle_it	4.343	5.872	15741
X-RAY DIFFRACTION	r_mcangle_other	4.343	5.872	15742
X-RAY DIFFRACTION	r_scbond_it	3.09	4.287	11372
X-RAY DIFFRACTION	r_scbond_other	2.955	4.214	11281
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	4.751	6.239	16752
X-RAY DIFFRACTION	r_long_range_B_refined	10.651	74.51	98657
X-RAY DIFFRACTION	r_long_range_B_other	10.648	74.487	98624
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	15430	0.1
1	2	B	15430	0.1
2	1	A	15300	0.11
2	2	C	15300	0.11
3	1	A	14704	0.12
3	2	D	14704	0.12
4	1	A	15846	0.09
4	2	E	15846	0.09
5	1	A	15518	0.1
5	2	F	15518	0.1
6	1	A	15492	0.09
6	2	G	15492	0.09
7	1	A	14926	0.12
7	2	H	14926	0.12
8	1	A	15760	0.09
8	2	I	15760	0.09
9	1	A	15480	0.1
9	2	J	15480	0.1
10	1	A	15270	0.11
10	2	K	15270	0.11
11	1	A	12510	0.16
11	2	L	12510	0.16
12	1	B	15290	0.1
12	2	C	15290	0.1
13	1	B	14594	0.11
13	2	D	14594	0.11
14	1	B	15428	0.1
14	2	E	15428	0.1
15	1	B	15682	0.08
15	2	F	15682	0.08
16	1	B	15514	0.08
16	2	G	15514	0.08
17	1	B	14822	0.11
17	2	H	14822	0.11
18	1	B	15410	0.09
18	2	I	15410	0.09
19	1	B	15486	0.09
19	2	J	15486	0.09
20	1	B	15346	0.09
20	2	K	15346	0.09
21	1	B	12366	0.15
21	2	L	12366	0.15
22	1	C	14530	0.11
22	2	D	14530	0.11
23	1	C	15356	0.1
23	2	E	15356	0.1
24	1	C	15340	0.1
24	2	F	15340	0.1
25	1	C	15502	0.09
25	2	G	15502	0.09
26	1	C	14790	0.11
26	2	H	14790	0.11
27	1	C	15322	0.1
27	2	I	15322	0.1
28	1	C	15304	0.1
28	2	J	15304	0.1
29	1	C	15352	0.1
29	2	K	15352	0.1
30	1	C	12352	0.15
30	2	L	12352	0.15
31	1	D	14790	0.11
31	2	E	14790	0.11
32	1	D	14644	0.11
32	2	F	14644	0.11
33	1	D	14682	0.1
33	2	G	14682	0.1
34	1	D	15028	0.09
34	2	H	15028	0.09
35	1	D	14738	0.11
35	2	I	14738	0.11
36	1	D	14668	0.11
36	2	J	14668	0.11
37	1	D	14548	0.11
37	2	K	14548	0.11
38	1	D	12634	0.14
38	2	L	12634	0.14
39	1	E	15524	0.1
39	2	F	15524	0.1
40	1	E	15506	0.09
40	2	G	15506	0.09
41	1	E	15004	0.11
41	2	H	15004	0.11
42	1	E	15872	0.08
42	2	I	15872	0.08
43	1	E	15500	0.1
43	2	J	15500	0.1
44	1	E	15302	0.1
44	2	K	15302	0.1
45	1	E	12554	0.15
45	2	L	12554	0.15
46	1	F	15548	0.08
46	2	G	15548	0.08
47	1	F	14914	0.11
47	2	H	14914	0.11
48	1	F	15474	0.1
48	2	I	15474	0.1
49	1	F	15646	0.08
49	2	J	15646	0.08
50	1	F	15392	0.08
50	2	K	15392	0.08
51	1	F	12384	0.15
51	2	L	12384	0.15
52	1	G	14962	0.1
52	2	H	14962	0.1
53	1	G	15500	0.08
53	2	I	15500	0.08
54	1	G	15478	0.09
54	2	J	15478	0.09
55	1	G	15592	0.07
55	2	K	15592	0.07
56	1	G	12434	0.15
56	2	L	12434	0.15
57	1	H	14972	0.11
57	2	I	14972	0.11
58	1	H	14900	0.1
58	2	J	14900	0.1
59	1	H	14820	0.11
59	2	K	14820	0.11
60	1	H	12720	0.14
60	2	L	12720	0.14
61	1	I	15440	0.1
61	2	J	15440	0.1
62	1	I	15306	0.09
62	2	K	15306	0.09
63	1	I	12530	0.15
63	2	L	12530	0.15
64	1	J	15274	0.09
64	2	K	15274	0.09
65	1	J	12434	0.15
65	2	L	12434	0.15
66	1	K	12404	0.15
66	2	L	12404	0.15

LS refinement shell

Resolution: 2.607→2.675 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.339	344	-
R_work	0.327	6835	-
obs	-	-	85.38 %

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	1.094	-1.4991	-1.1747	3.5273	-0.1123	3.498	-0.3752	-0.0271	-0.3363	0.6287	0.1191	0.3635	0.3702	-0.1369	0.2561	0.2845	-0.0945	0.1651	0.2011	-0.0657	0.5445	53.3993	-13.7693	10.0757
2	9.2583	1.3332	0.2476	2.237	0.2595	7.7834	0.2929	-0.0481	-0.8344	0.1304	-0.0443	0.2045	0.9589	-0.3816	-0.2486	0.3629	-0.1671	0.1423	0.0811	-0.0984	0.3835	54.1574	-20.7292	7.8374
3	0.6489	0.5724	-0.4547	3.0757	0.6359	1.1136	-0.1009	0.1825	-0.1362	-0.1214	0.1488	0.0138	-0.1751	-0.186	-0.0479	0.2305	0.0433	0.0487	0.2632	-0.0412	0.2556	56.9328	8.5577	6.0596
4	1.4156	2.5106	-0.8497	10.1257	5.1225	8.5311	0.1752	0.3884	0.2988	0.1552	0.1088	0.7039	-0.2449	-1.0133	-0.284	0.0972	0.0457	-0.0177	0.3874	0.0782	0.4684	42.9193	1.5685	0.7696
5	0.9239	-0.6607	1.2104	5.4395	-2.4618	6.6597	0.1087	0.0385	0.3599	-0.1049	0.0547	0.1733	0.0221	0.5715	-0.1634	0.2905	0.0841	0.1292	0.1976	0.0575	0.3056	49.9136	51.3623	22.3599
6	8.9279	1.6538	0.083	2.2591	1.4314	1.5662	-0.1441	-0.5252	-0.1092	0.2811	0.043	-0.3644	0.185	0.5059	0.101	0.4101	0.08	0.0481	0.3917	0.2305	0.4203	53.7501	55.8909	33.2705
7	1.8954	-0.2696	-0.0809	4.5759	-0.5176	1.5418	-0.0069	0.131	-0.0174	0.115	0.0253	0.6406	-0.1888	-0.0713	-0.0184	0.2254	0.1603	0.1748	0.1602	0.0691	0.3317	38.3826	47.2208	27.1812
8	0.7264	-0.1228	-0.0012	3.2046	0.3266	0.0776	-0.0557	0.0037	-0.106	0.1365	0.038	0.4281	-0.0787	-0.0748	0.0177	0.2441	0.1318	0.1582	0.282	0.0168	0.2443	44.3813	25.5883	24.8544
9	2.2818	-0.5992	0.6963	2.7541	-3.0597	5.2083	-0.1311	0.0889	0.0786	0.3326	-0.0713	-0.1941	-1.7552	0.3648	0.2023	1.103	-0.2246	-0.0293	0.0654	-0.0636	0.2947	79.9266	46.6958	22.0942
10	7.7604	-4.6484	3.5661	11.0755	5.6718	9.0468	-0.3944	-0.7795	-0.6303	-0.7201	0.636	0.3031	-1.2814	-0.1284	-0.2416	0.8641	-0.314	-0.0575	0.2546	0.1788	0.3839	84.5492	52.046	19.4463
11	0.6238	0.6903	0.1495	3.1379	0.2436	1.4186	0.0548	0.1297	-0.2217	0.1415	0.0008	-0.5975	-0.3083	0.391	-0.0556	0.1286	-0.0195	-0.0253	0.2706	-0.0339	0.3281	79.8105	23.2652	22.7994
12	17.2637	3.9243	-5.8585	9.8005	1.5701	2.9573	0.0335	-0.4748	-0.0821	0.7899	-0.1224	-0.0849	0.1807	0.178	0.0889	0.2471	-0.0557	-0.2276	0.2927	0.1054	0.2908	89.1416	31.6348	33.9701
13	7.9274	-5.0884	-0.5078	7.9118	-3.4191	6.4527	0.154	0.0411	-0.1894	-0.5381	0.0152	0.1448	0.6913	-0.1648	-0.1692	0.1025	0.0446	-0.0385	0.1879	0.0228	0.2263	62.9929	-14.6944	38.7575
14	0.7338	0.7009	-1.5798	3.0895	-2.6415	5.2946	-0.0273	0.0091	0.0442	0.3332	0.1546	0.2537	0.0165	-0.1018	-0.1273	0.1392	0.1271	-0.0361	0.301	0.0861	0.3318	61.2172	-11.2333	49.2399
15	1.1428	-0.1138	-0.2281	1.7834	-0.0363	1.0717	-0.1301	-0.1027	-0.2113	0.7822	0.2422	0.027	-0.1358	-0.0915	-0.112	0.3822	0.1418	0.0731	0.2184	0.0378	0.1591	57.9157	18.1604	41.4887
16	0.2466	0.3374	-0.2189	3.8323	-1.6353	0.9157	0.0994	-0.1345	-0.1526	0.0123	-0.2277	-0.6091	-0.1539	0.1563	0.1282	0.2532	0.0766	-0.0415	0.3095	0.0411	0.3907	67.414	5.1991	39.6149
17	3.706	-0.5674	-0.8759	5.2493	0.0087	1.336	-0.291	-0.2341	-0.6877	0.4363	0.0083	0.8305	0.353	0.042	0.2827	0.1646	-0.0643	0.214	0.1978	-0.061	0.5493	10.8475	-13.3519	59.2249
18	4.4265	-2.1423	-2.1845	8.039	-0.6988	9.1804	0.1582	-0.1939	-0.6213	0.1997	0.019	0.3113	0.4695	0.2674	-0.1772	0.1986	-0.1352	0.0564	0.1556	-0.0967	0.4272	11.4628	-20.6894	56.785
19	0.7543	0.2648	-0.1665	3.1334	0.9549	0.6794	-0.0898	0.1717	-0.1278	-0.1719	0.0682	0.2681	-0.1146	-0.0277	0.0216	0.086	-0.0331	0.0249	0.27	-0.0213	0.3243	14.398	8.7888	54.896
20	0.8524	2.4908	0.9908	7.4421	3.1785	5.5368	0.0114	-0.0573	0.1375	-0.0241	-0.2233	0.6625	-0.2327	-0.421	0.2119	0.1006	0.0279	-0.0512	0.2671	-0.053	0.4868	0.0108	2.2124	50.0836
21	2.0382	-0.1129	0.3277	3.8474	-1.8345	5.553	-0.1124	0.1278	0.4467	0.1881	-0.1148	0.1325	-0.3279	0.3302	0.2272	0.1064	0.043	0.0602	0.1712	0.0434	0.3129	8.2218	51.6865	71.6351
22	4.5875	-0.2148	-0.4673	4.6103	-0.372	8.0397	-0.0419	-0.0988	0.6383	0.526	-0.2146	-0.1463	-0.5062	0.2843	0.2565	0.2259	0.0276	0.0595	0.055	0.0332	0.2773	7.6959	58.0696	80.0558
23	4.1496	-2.3559	-0.5155	1.7993	0.4737	0.1577	-0.1529	-0.1384	-0.1987	0.2031	0.1214	0.3066	0.0143	-0.0189	0.0315	0.1466	0.1328	0.2108	0.2326	0.037	0.5251	-5.0173	45.2529	78.7855
24	0.4816	-0.4319	0.1224	2.918	0.1503	0.1568	-0.0893	0.0357	-0.09	0.2346	0.009	0.5565	-0.0189	-0.0774	0.0802	0.0789	0.0342	0.1624	0.2728	-0.0051	0.4338	1.9829	27.6329	73.7651
25	0.5173	-1.3103	0.2622	4.8507	-1.0609	2.5652	-0.1699	0.0241	0.3127	0.5691	0.0872	-0.2032	-0.9115	-0.0475	0.0827	0.3771	-0.0789	-0.0253	0.2197	-0.0436	0.4815	38.7337	45.555	73.8754
26	5.3415	0.8765	1.9783	8.1773	2.2942	7.3923	-0.0262	0.0011	0.6346	-0.2267	-0.0183	-0.24	-0.8639	0.0577	0.0445	0.185	-0.0969	0.0167	0.1087	0.0167	0.187	42.4059	50.7002	66.1022
27	0.4801	0.9892	-0.0632	2.4795	-0.0312	0.841	0.0374	0.0191	-0.1779	0.2271	0.0462	-0.4197	-0.0742	0.2598	-0.0836	0.0673	-0.0077	-0.0335	0.3376	-0.052	0.3939	38.0908	22.7757	70.854
28	8.9935	-0.9021	-3.5483	7.82	-0.345	1.466	-0.0326	-0.7672	-0.1905	0.8032	-0.0717	-0.0669	-0.0786	0.3273	0.1043	0.2443	-0.0653	-0.1729	0.3489	0.0065	0.1892	47.9402	31.8393	82.0875
29	9.078	-5.2219	-1.093	4.7988	-0.9006	5.1214	0.1641	0.1744	-0.3278	-0.121	-0.0585	0.2972	0.7576	-0.0308	-0.1056	0.165	0.0309	-0.0439	0.1467	0.0236	0.2877	21.4525	-14.4685	86.8936
30	9.1334	-1.641	-6.172	9.0629	-2.8721	7.0391	-0.0174	1.0347	-0.7268	-0.8452	-0.2711	0.2941	1.3047	-1.1106	0.2884	0.8839	-0.3534	-0.0623	0.3335	0.0299	0.2213	15.6221	-22.4154	89.9262
31	0.1469	0.6292	0.014	4.1803	-0.0542	1.2285	0.0119	-0.0948	0.0763	0.7212	0.0619	0.3444	-0.1476	0.1474	-0.0738	0.3268	0.1579	-0.0462	0.2863	0.0526	0.2999	23.0166	-2.8541	98.2894
32	0.4394	0.0157	0.1574	2.1726	-0.0747	0.5913	0.1117	-0.1932	-0.1335	0.668	0.013	0.0053	-0.066	0.0598	-0.1248	0.3457	0.0507	0.0533	0.2866	0.0384	0.2549	19.7904	12.5863	89.3365
33	0.9368	-0.7272	-0.7884	5.2326	0.4525	2.3646	-0.0742	0.2628	-0.5607	-0.881	-0.1849	-0.1122	0.3667	-0.0744	0.2591	0.2394	-0.0128	0.1042	0.2075	-0.049	0.5726	14.7703	-71.4935	38.514
34	11.8548	8.8175	-1.6543	6.5732	-1.6901	14.8867	-0.048	0.3583	0.3724	-0.0175	0.2369	0.2864	-0.382	0.8455	-0.1889	0.3868	0.1363	0.1303	0.1883	0.0004	0.1994	15.1251	-78.3311	33.2142
35	0.9834	-0.6256	-0.3805	2.4563	-0.627	0.9963	-0.0688	-0.0789	-0.1467	0.0217	0.015	-0.0549	-0.088	0.0043	0.0538	0.0798	-0.0143	-0.0386	0.2437	0.0243	0.294	11.8009	-51.0777	43.4021
36	0.8156	-1.9181	1.7506	8.2251	-1.1938	6.1678	-0.0531	0.1261	0.083	-0.1086	0.0084	-0.4857	-0.3611	0.6793	0.0447	0.0932	-0.0924	-0.0499	0.344	0.0615	0.3279	25.9797	-55.4578	47.4903
37	1.702	0.5874	0.1836	6.1864	1.8661	1.005	-0.0514	-0.0917	0.481	-0.3018	-0.2707	0.4237	-0.0757	-0.2653	0.322	0.3068	-0.0001	-0.0367	0.174	-0.031	0.3145	17.945	-5.4181	23.0788
38	14.0329	-0.6059	-1.2223	13.7016	-3.2172	5.9674	0.2531	0.3894	-0.0788	0.0388	-0.665	0.8654	-0.117	-0.4514	0.4118	0.3455	-0.0042	-0.0515	0.1792	-0.1347	0.3052	12.1513	0.9399	22.6393
39	0.4089	0.7159	-0.2056	2.5809	0.0686	0.8983	0.0419	0.0874	-0.0681	-0.3503	-0.087	-0.3866	-0.1337	0.1799	0.0451	0.1751	0.0405	0.0814	0.2883	0.0668	0.2933	25.0527	-26.4248	21.0956
40	5.2524	-1.0425	-2.5189	3.6192	1.9686	2.7337	0.0278	-0.9451	-0.2948	0.3146	-0.0436	-0.248	-0.0429	0.2404	0.0158	0.1742	0.0012	-0.0135	0.278	0.1077	0.2265	28.2419	-15.5225	33.0892
41	3.3637	-1.641	0.3728	5.4579	1.1505	0.7034	-0.0911	0.0714	0.3783	-0.04	-0.0188	0.1243	-0.3089	-0.3028	0.1099	0.2729	0.3096	0.0176	0.38	0.111	0.3066	-17.3947	-13.2612	29.6352
42	9.6256	-0.7906	0.4249	3.8501	0.1928	0.059	0.2113	-0.4642	-0.4532	-0.1164	-0.1424	0.61	0.0337	-0.097	-0.0689	0.1358	-0.0388	-0.0898	0.3855	0.1055	0.4467	-28.2389	-30.6289	31.1262
43	0.6418	-0.992	0.1153	2.6526	-0.9293	1.2725	0.1226	0.2084	-0.1318	-0.1531	0.0211	0.372	-0.1143	-0.4347	-0.1437	0.0593	0.0689	-0.0825	0.4451	0.0031	0.309	-8.3571	-38.5397	26.3707
44	6.3618	0.67	-1.0858	9.9644	-3.1074	1.1986	-0.2664	0.6195	-0.2286	-0.6068	0.0928	-0.017	0.059	-0.2143	0.1735	0.2938	0.0793	-0.2135	0.448	-0.0228	0.234	-22.2574	-26.6112	16.6402
45	7.9869	3.5771	3.8467	7.8659	3.5485	2.4137	0.4067	0.0027	-0.0482	0.1428	-0.2761	-0.3461	0.3231	-0.1377	-0.1306	0.7504	-0.1345	-0.0947	0.4338	-0.0303	0.2343	2.3934	-70.9868	11.277
46	0.834	1.4422	-1.0671	4.7944	-0.3057	5.1341	0.0357	-0.0139	0.0084	-0.1943	-0.069	-0.1107	-0.1796	-0.1625	0.0333	0.228	-0.1608	-0.0202	0.3629	-0.1213	0.1176	1.466	-69.9253	-1.3317
47	0.7162	0.3769	-0.5159	1.2744	-0.4459	2.1371	0.0942	0.4542	-0.1526	-0.3113	-0.1009	0.0048	0.0457	-0.1832	0.0067	0.2356	0.1223	-0.0736	0.4677	-0.0493	0.1654	7.0111	-40.2099	9.7434
48	4.8043	-0.0403	4.7731	0.1142	0.6336	9.3676	0.1961	-0.1155	-0.5357	-0.0543	0.0569	0.0155	0.0779	-0.3815	-0.253	0.3592	-0.2053	-0.1041	0.4908	-0.1565	0.2076	-5.3975	-60.4901	6.703

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 42
2	X-RAY DIFFRACTION	2	A	43 - 69
3	X-RAY DIFFRACTION	3	A	70 - 249
4	X-RAY DIFFRACTION	4	A	250 - 267
5	X-RAY DIFFRACTION	5	B	0 - 34
6	X-RAY DIFFRACTION	6	B	35 - 53
7	X-RAY DIFFRACTION	7	B	54 - 130
8	X-RAY DIFFRACTION	8	B	131 - 265
9	X-RAY DIFFRACTION	9	C	1 - 46
10	X-RAY DIFFRACTION	10	C	47 - 68
11	X-RAY DIFFRACTION	11	C	69 - 250
12	X-RAY DIFFRACTION	12	C	251 - 266
13	X-RAY DIFFRACTION	13	D	1 - 36
14	X-RAY DIFFRACTION	14	D	37 - 131
15	X-RAY DIFFRACTION	15	D	132 - 213
16	X-RAY DIFFRACTION	16	D	214 - 267
17	X-RAY DIFFRACTION	17	E	1 - 42
18	X-RAY DIFFRACTION	18	E	43 - 69
19	X-RAY DIFFRACTION	19	E	70 - 250
20	X-RAY DIFFRACTION	20	E	251 - 267
21	X-RAY DIFFRACTION	21	F	0 - 34
22	X-RAY DIFFRACTION	22	F	35 - 69
23	X-RAY DIFFRACTION	23	F	70 - 111
24	X-RAY DIFFRACTION	24	F	112 - 265
25	X-RAY DIFFRACTION	25	G	1 - 34
26	X-RAY DIFFRACTION	26	G	35 - 71
27	X-RAY DIFFRACTION	27	G	72 - 249
28	X-RAY DIFFRACTION	28	G	250 - 266
29	X-RAY DIFFRACTION	29	H	1 - 36
30	X-RAY DIFFRACTION	30	H	37 - 68
31	X-RAY DIFFRACTION	31	H	69 - 142
32	X-RAY DIFFRACTION	32	H	143 - 268
33	X-RAY DIFFRACTION	33	I	1 - 43
34	X-RAY DIFFRACTION	34	I	44 - 56
35	X-RAY DIFFRACTION	35	I	57 - 250
36	X-RAY DIFFRACTION	36	I	251 - 267
37	X-RAY DIFFRACTION	37	J	0 - 43
38	X-RAY DIFFRACTION	38	J	44 - 57
39	X-RAY DIFFRACTION	39	J	58 - 239
40	X-RAY DIFFRACTION	40	J	240 - 266
41	X-RAY DIFFRACTION	41	K	1 - 103
42	X-RAY DIFFRACTION	42	K	104 - 116
43	X-RAY DIFFRACTION	43	K	117 - 250
44	X-RAY DIFFRACTION	44	K	251 - 266
45	X-RAY DIFFRACTION	45	L	1 - 24
46	X-RAY DIFFRACTION	46	L	27 - 125
47	X-RAY DIFFRACTION	47	L	126 - 235
48	X-RAY DIFFRACTION	48	L	236 - 268

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