PDB-4xk4: E. coli transcriptional regulator RUTR with dihydrouracil

ID or keywords:

Entry

Database: PDB / ID: 4xk4

Title

E. coli transcriptional regulator RUTR with dihydrouracil

Components

HTH-type transcriptional regulator RutR

Keywords

Transcription Regulator / STRUCTURAL GENOMICS / PSI-BIOLOGY / NEW YORK STRUCTURAL GENOMICS RESEARCH CONSORTIUM / NYSGRC / HELIX-TURN-HELIX / TRANSCRIPTIONAL REGULATOR

Function / homology

Function and homology information

transcription cis-regulatory region binding / DNA-binding transcription factor activity / negative regulation of DNA-templated transcription / regulation of DNA-templated transcription / positive regulation of DNA-templated transcription
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.27 Å

Authors

Shumilin, I.A. / Cooper, D.R. / Shabalin, I.G. / Grabowski, M. / Almo, S.C. / Minor, W. / New York Structural Genomics Research Consortium (NYSGRC)

Funding support

United States, 1items

Citation

Journal: to be published
Title: E. COLI TRANSCRIPTIONAL REGULATOR RUTR WITH DIHYDROURACIL
Authors: Minor, W.

History

Deposition	Jan 9, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 13, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 6, 2017	Group: Author supporting evidence / Database references ...Author supporting evidence / Database references / Derived calculations / Source and taxonomy Category: entity_src_gen / pdbx_audit_support ...entity_src_gen / pdbx_audit_support / pdbx_database_related / pdbx_struct_oper_list Item: _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization ..._entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_database_related.content_type / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Apr 13, 2022	Group: Database references / Structure summary / Category: audit_author / citation_author / database_2 Item: _audit_author.identifier_ORCID / _citation_author.identifier_ORCID ..._audit_author.identifier_ORCID / _citation_author.identifier_ORCID / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.4	Sep 27, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._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	4xk4.cif.gz	319.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4xk4_validation.pdf.gz	462.8 KB	Display	wwPDB validaton report
Full document	4xk4_full_validation.pdf.gz	466.3 KB	Display
Data in XML	4xk4_validation.xml.gz	30.6 KB	Display
Data in CIF	4xk4_validation.cif.gz	42.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xk/4xk4 ftp://data.pdbj.org/pub/pdb/validation_reports/xk/4xk4	HTTPS FTP

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Related structure data

Related structure data	4jykS S: Starting model for refinement
Similar structure data	4x1e-d 3br0-d 5cxg-1 6azh-d 3loc-2 2ns7-2 3br1-1 1vi0-d 4naw-1 1jup-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: NYSGRC-490008

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: HTH-type transcriptional regulator RutR

B: HTH-type transcriptional regulator RutR

C: HTH-type transcriptional regulator RutR

D: HTH-type transcriptional regulator RutR

hetero molecules

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

1

A: HTH-type transcriptional regulator RutR

B: HTH-type transcriptional regulator RutR

hetero molecules

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

2

C: HTH-type transcriptional regulator RutR

D: HTH-type transcriptional regulator RutR

hetero molecules

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

Unit cell

Length a, b, c (Å)	50.892, 55.672, 85.242
Angle α, β, γ (deg.)	88.37, 88.80, 62.37
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	B
2	4	C
1	5	B
2	5	D
1	6	C
2	6	D

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: SER / Beg label comp-ID: SER / Refine code: _

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ARG	ARG	A	A	17 - 212	17 - 212
2	1	ARG	ARG	B	B	17 - 212	17 - 212
1	2	PRO	PRO	A	A	17 - 211	17 - 211
2	2	PRO	PRO	C	C	17 - 211	17 - 211
1	3	ARG	ARG	A	A	17 - 212	17 - 212
2	3	ARG	ARG	D	D	17 - 212	17 - 212
1	4	PRO	PRO	B	B	17 - 211	17 - 211
2	4	PRO	PRO	C	C	17 - 211	17 - 211
1	5	ARG	ARG	B	B	17 - 212	17 - 212
2	5	ARG	ARG	D	D	17 - 212	17 - 212
1	6	PRO	PRO	C	C	17 - 211	17 - 211
2	6	PRO	PRO	D	D	17 - 211	17 - 211

NCS ensembles :

ID
1
2
3
4
5
6

#1: Protein	HTH-type transcriptional regulator RutR / Rut operon repressor Mass: 23716.596 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (strain K12) (bacteria) Strain: K12 / Gene: rutR, ycdC, b1013, JW0998 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) RIL / References: UniProt: P0ACU2
#2: Chemical	ChemComp-DUC / DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE / DIHYDROURACIL Mass: 114.103 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₆N₂O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 238 / 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: 2.26 Å³/Da / Density % sol: 45.57 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 200 nl of 10 mg/ml protein in 10 mM HEPES pH 7.5, 500 mM NaCl, 5 mM dihydrouracil was mixed with 200 nl 50 mM Ammonium Slufate, 50 mM BIS-TRIS, pH 6.5, 30% (v/v) Pentaerythirtol ethoxylate ...Details: 200 nl of 10 mg/ml protein in 10 mM HEPES pH 7.5, 500 mM NaCl, 5 mM dihydrouracil was mixed with 200 nl 50 mM Ammonium Slufate, 50 mM BIS-TRIS, pH 6.5, 30% (v/v) Pentaerythirtol ethoxylate and suspended over a reservoir of 1.5M NaCl

Crystal

Density Matthews: 2.26 Å³/Da / Density % sol: 45.57 %

Crystal grow

Temperature: 289 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: 200 nl of 10 mg/ml protein in 10 mM HEPES pH 7.5, 500 mM NaCl, 5 mM dihydrouracil was mixed with 200 nl 50 mM Ammonium Slufate, 50 mM BIS-TRIS, pH 6.5, 30% (v/v) Pentaerythirtol ethoxylate ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 6, 2014 / Details: Beryllium Lenses
Radiation	Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.27→50.01 Å / Num. all: 81777 / Num. obs: 37742 / % possible obs: 97.5 % / Redundancy: 2.2 % / R_merge(I) obs: 0.056 / Net I/σ(I): 14.6
Reflection shell	Resolution: 2.27→2.31 Å / Redundancy: 2.1 % / R_merge(I) obs: 0.55 / Mean I/σ(I) obs: 1.67 / % possible all: 91

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0103	refinement
HKL-3000		data reduction
PDB_EXTRACT	3.15	data extraction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4JYK

4jyk

Resolution: 2.27→50.01 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.944 / SU B: 19.489 / SU ML: 0.225 / Cross valid method: THROUGHOUT / ESU R: 0.363 / ESU R Free: 0.223 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22539	1827	4.9 %	RANDOM
R_work	0.19407	-	-	-
obs	0.19566	35540	97.51 %	-

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: 52.064 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.31 Å²	-2.29 Å²	-1.92 Å²
2-	-	-1.39 Å²	0.74 Å²
3-	-	-	-2.56 Å²

Refinement step

Cycle: LAST / Resolution: 2.27→50.01 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6133	0	32	238	6403

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	6301
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	6168
X-RAY DIFFRACTION	r_angle_refined_deg	1.354	1.964	8550
X-RAY DIFFRACTION	r_angle_other_deg	1.351	2.99	14140
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.989	5	783
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.706	23.672	256
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.122	15	1060
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.276	15	35
X-RAY DIFFRACTION	r_chiral_restr	0.078	0.2	982
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.022	7026
X-RAY DIFFRACTION	r_gen_planes_other	0.012	0.022	1425
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	1.326	3.655	3144
X-RAY DIFFRACTION	r_mcbond_other	1.326	3.655	3143
X-RAY DIFFRACTION	r_mcangle_it	2.093	5.478	3923
X-RAY DIFFRACTION	r_mcangle_other	2.093	5.478	3924
X-RAY DIFFRACTION	r_scbond_it	1.558	3.807	3157
X-RAY DIFFRACTION	r_scbond_other	1.558	3.807	3158
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	2.578	5.641	4627
X-RAY DIFFRACTION	r_long_range_B_refined	4.03	29.181	7209
X-RAY DIFFRACTION	r_long_range_B_other	3.975	29.069	7161
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	23578	0.09
1	2	B	23578	0.09
2	1	A	23382	0.07
2	2	C	23382	0.07
3	1	A	23284	0.08
3	2	D	23284	0.08
4	1	B	23124	0.07
4	2	C	23124	0.07
5	1	B	23692	0.04
5	2	D	23692	0.04
6	1	C	23044	0.07
6	2	D	23044	0.07

LS refinement shell

Resolution: 2.27→2.329 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.294	95	-
R_work	0.298	2533	-
obs	-	-	92.11 %

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	2.7074	0.9164	-1.1097	3.372	4.4604	9.7017	-0.1869	-0.1394	-0.0957	-0.1428	0.3876	-0.1179	-0.1771	0.6657	-0.2007	0.0724	-0.0626	0.0182	0.1682	-0.0037	0.0126	-6.09	-15.624	5.371
2	0.2431	0.7251	-1.0633	2.1679	-3.1766	4.6567	-0.0071	-0.0274	-0.0172	-0.045	-0.0739	-0.0576	0.0486	0.125	0.081	0.1464	-0.13	0.0335	0.2024	-0.0189	0.0095	-11.718	-16.32	6.808
3	1.2487	1.506	0.3324	4.6057	0.914	0.7059	0.0831	-0.1756	0.1453	0.4404	-0.0256	0.2231	0.0224	-0.0676	-0.0575	0.1275	-0.0743	0.018	0.1584	0.0064	0.0401	1.619	5.421	1.936
4	1.9019	2.3637	0.0964	3.2303	-0.5148	1.7264	-0.1551	-0.1237	0.393	-0.1791	-0.0356	0.4574	-0.184	-0.3826	0.1907	0.1025	0.0093	-0.1115	0.2143	-0.0037	0.1576	-4.207	9.247	-8.056
5	3.3262	-0.5731	0.7278	2.9112	0.2561	2.0336	0.0205	-0.1388	0.0944	0.0991	-0.0038	-0.1537	0.0189	0.1538	-0.0166	0.0638	-0.0854	-0.035	0.1556	0.0402	0.0255	12.926	-0.312	-2.561
6	0.4601	0.2879	0.2742	10.8395	-2.2067	1.7429	-0.139	-0.0619	0.0194	-0.0547	0.1669	-0.2444	-0.2491	0.0494	-0.0279	0.117	-0.0473	-0.0259	0.1303	0.0117	0.0686	14.064	15.714	-5.29
7	1.7505	-0.4487	0.3889	4.1535	-0.1685	8.1986	-0.2422	0.1751	-0.1971	0.0013	0.0223	0.0033	0.2747	0.0729	0.2199	0.1251	-0.102	0.0526	0.1132	-0.0197	0.0461	3.505	-22.377	-24.945
8	1.0933	1.6869	-0.0089	5.9396	1.3641	0.5905	-0.1666	0.1318	-0.1068	-0.2106	0.2053	-0.3182	0.0481	0.0245	-0.0387	0.1804	-0.0986	0.0381	0.1457	0.0173	0.0412	15.255	-7.97	-23.032
9	2.2937	-0.7727	2.9244	4.0684	-1.3883	5.1943	-0.0631	-0.0109	-0.0881	-0.3103	0.1149	0.0247	0.3253	-0.3032	-0.0518	0.2047	-0.1313	0.015	0.1709	0.0285	0.0258	6.465	-9.095	-17.051
10	10.5367	5.2358	-0.284	2.9221	-0.2808	2.4785	0.5377	0.3721	-0.1866	0.2813	-0.0573	-0.2931	0.473	0.1038	-0.4805	0.2805	-0.0349	-0.0711	0.2172	0.115	0.2961	21.057	-11.634	-12.968
11	3.1415	1.212	0.1111	2.1604	0.407	1.2665	-0.0657	0.0738	-0.1264	-0.3219	0.0807	-0.1014	-0.134	0.0605	-0.0151	0.1284	-0.0837	-0.0215	0.1341	0.0332	0.0228	12.241	5.062	-15.376
12	10.5673	7.7515	1.4	7.5307	3.606	3.8045	-0.0696	-0.0417	0.3894	-0.2941	0.0202	0.2647	-0.3274	0.086	0.0493	0.1903	-0.0625	-0.0146	0.101	0.0809	0.0921	13.577	15.17	-15.688
13	2.4661	1.4712	3.1611	3.0244	2.3615	4.3078	-0.0271	-0.0768	0.1507	-0.0241	-0.1633	0.0584	-0.0772	-0.1627	0.1904	0.1191	-0.1161	-0.0209	0.2131	0.03	0.0164	-5.004	-9.17	-36.64
14	1.8526	0.6759	0.4309	12.4016	1.8733	0.4471	0.1981	-0.2458	-0.2103	0.4052	-0.0411	-0.4166	0.1413	-0.0239	-0.1571	0.1023	-0.0791	-0.088	0.1275	0.0497	0.0841	-9.89	-31.092	-39.314
15	3.0575	-0.7212	1.0256	11.5534	1.8846	1.5402	0.3179	-0.5742	-0.1926	0.8475	0.1055	-0.0097	0.3953	-0.1066	-0.4235	0.2465	-0.1612	-0.111	0.2528	0.044	0.1795	-20.335	-34.421	-38.35
16	2.3319	1.423	1.2759	1.5934	0.8101	2.8644	0.2471	-0.2032	-0.5759	0.0413	0.0424	-0.4379	0.0966	0.19	-0.2895	0.0662	-0.0991	-0.045	0.237	0.0448	0.1609	-8.552	-28.053	-47.856
17	1.4118	1.8646	0.5741	2.8511	-0.0504	1.9615	0.2885	-0.1764	-0.1032	0.3085	-0.0895	-0.0523	0.2749	-0.2815	-0.199	0.1648	-0.1189	-0.028	0.3059	0.074	0.0328	-23.737	-30.828	-46.717
18	4.9118	-0.2514	0.9156	9.5214	6.402	4.6002	0.2485	-0.6571	-0.5072	0.58	-0.1374	0.1114	0.4822	-0.2565	-0.1112	0.2219	-0.148	-0.0479	0.1933	0.0992	0.1527	-27.737	-40.326	-44.718
19	5.4437	0.7736	-0.5033	6.7802	-0.674	3.8014	-0.1299	-0.0208	0.3079	-0.1525	0.0261	0.0311	-0.1011	0.1939	0.1037	0.0836	-0.0667	-0.0492	0.0884	0.0194	0.0514	-20.395	-5.4	-67.17
20	6.4795	0.2335	1.6108	7.1984	0.2475	0.4896	-0.3488	0.1956	0.2702	0.1392	0.2689	0.4999	-0.1479	0.0007	0.0799	0.1544	-0.0384	-0.0376	0.1698	0.0331	0.0695	-25.971	-3.524	-67.96
21	3.6259	2.4603	0.9321	9.086	-0.4906	1.652	0.0288	0.0409	0.0763	-0.581	0.0675	0.2642	0.1858	-0.3635	-0.0963	0.1195	-0.1037	-0.0386	0.1967	0.0455	0.0173	-33.588	-31.296	-63.373
22	2.5489	0.0046	-0.96	2.9835	0.5002	4.2144	0.0452	0.0452	0.2204	-0.2276	0.0397	-0.0509	-0.1605	-0.2308	-0.0849	0.0459	-0.0602	0.0019	0.1805	0.0177	0.0213	-23.562	-18.452	-59.075
23	2.2342	1.5853	-0.8208	4.1641	-1.6045	1.1298	0.1547	-0.1919	0.1945	-0.0973	-0.0598	0.7185	0.1545	-0.3659	-0.095	0.0994	-0.2072	-0.0242	0.5082	-0.049	0.2551	-39.723	-30.43	-54.369
24	2.9198	1.409	-0.1372	1.9873	-0.3827	1.8469	0.1794	-0.0391	-0.2484	-0.0811	-0.015	-0.3017	0.3419	-0.2079	-0.1644	0.151	-0.0988	-0.0298	0.2117	0.018	0.0746	-20.903	-33.936	-57.293

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	17 - 42
2	X-RAY DIFFRACTION	2	A	43 - 69
3	X-RAY DIFFRACTION	3	A	70 - 116
4	X-RAY DIFFRACTION	4	A	117 - 162
5	X-RAY DIFFRACTION	5	A	163 - 198
6	X-RAY DIFFRACTION	6	A	199 - 212
7	X-RAY DIFFRACTION	7	B	17 - 50
8	X-RAY DIFFRACTION	8	B	51 - 102
9	X-RAY DIFFRACTION	9	B	103 - 125
10	X-RAY DIFFRACTION	10	B	126 - 137
11	X-RAY DIFFRACTION	11	B	138 - 197
12	X-RAY DIFFRACTION	12	B	198 - 212
13	X-RAY DIFFRACTION	13	C	17 - 69
14	X-RAY DIFFRACTION	14	C	70 - 87
15	X-RAY DIFFRACTION	15	C	88 - 109
16	X-RAY DIFFRACTION	16	C	110 - 149
17	X-RAY DIFFRACTION	17	C	150 - 194
18	X-RAY DIFFRACTION	18	C	195 - 212
19	X-RAY DIFFRACTION	19	D	17 - 45
20	X-RAY DIFFRACTION	20	D	46 - 72
21	X-RAY DIFFRACTION	21	D	73 - 99
22	X-RAY DIFFRACTION	22	D	100 - 129
23	X-RAY DIFFRACTION	23	D	130 - 159
24	X-RAY DIFFRACTION	24	D	160 - 212

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