PDB-3t0t: Crystal structure of S. aureus Pyruvate Kinase

ID or keywords:

Entry

Database: PDB / ID: 3t0t

Title

Crystal structure of S. aureus Pyruvate Kinase

Components

Pyruvate kinase

Keywords

TRANSFERASE/TRANSFERASE INHIBITOR / tetramer / ligand / TRANSFERASE-TRANSFERASE INHIBITOR complex

Function / homology

Function and homology information

pyruvate kinase / pyruvate kinase activity / potassium ion binding / kinase activity / magnesium ion binding / ATP binding
Similarity search - Function

Biological species

Staphylococcus aureus subsp. aureus (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 3.1 Å

Authors

Worrall, L.J. / Vuckovic, M. / Strynadka, N.C.J.

Citation

Journal: Acs Chem.Biol. / Year: 2012
Title: Cheminformatics-driven discovery of selective, nanomolar inhibitors for staphylococcal pyruvate kinase.
Authors: Axerio-Cilies, P. / See, R.H. / Zoraghi, R. / Worral, L. / Lian, T. / Stoynov, N. / Jiang, J. / Kaur, S. / Jackson, L. / Gong, H. / Swayze, R. / Amandoron, E. / Kumar, N.S. / Moreau, A. / ...

History

Deposition	Jul 20, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 6, 2012	Provider: repository / Type: Initial release
Revision 1.1	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3t0t.cif.gz	892.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3t0t_validation.pdf.gz	968.8 KB	Display	wwPDB validaton report
Full document	3t0t_full_validation.pdf.gz	1021.5 KB	Display
Data in XML	3t0t_validation.xml.gz	81.7 KB	Display
Data in CIF	3t0t_validation.cif.gz	109 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/t0/3t0t ftp://data.pdbj.org/pub/pdb/validation_reports/t0/3t0t	HTTPS FTP

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Related structure data

Related structure data	3t05 3t07
Similar structure data	2e28-1 3t07-d 3t05-d 4k7q-1 1oyd-1 2i6w-1 6teh-1 2hqd-1 Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#50 - Feb 2004 Glycolytic Enzymes similarity (11)

Deposited unit

A: Pyruvate kinase

B: Pyruvate kinase

C: Pyruvate kinase

D: Pyruvate kinase

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	113.090, 113.090, 315.960
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	76
Space group name H-M	P4₁

Noncrystallographic symmetry (NCS)

NCS domain:

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

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	1	A	1 - 10000
2	1	1	1	B	1 - 10000
3	1	1	1	C	1 - 10000
4	1	1	1	D	1 - 10000

#1: Protein	Pyruvate kinase / PK Mass: 65520.688 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Staphylococcus aureus subsp. aureus (bacteria) Strain: MRSA252 / Gene: pyk, SAR1776 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q6GG09, pyruvate kinase
#2: Chemical	ChemComp-I30 / N'-[(1E)-1-(1H-benzimidazol-2-yl)ethylidene]-5-bromo-2-hydroxybenzohydrazide Mass: 373.204 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₆H₁₃BrN₄O₂
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: PO₄

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.85 Å³/Da / Density % sol: 68.09 %
Crystal grow	Temperature: 293 K / Method: sitting drop / pH: 8.5 Details: 15-20% PEG3350, 0.4 M sodium malonate, 0.1 M bicine, pH 8.5, SITTING DROP, temperature 293K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

CLSI

/ Beamline: 08ID-1 / Wavelength: 0.91839 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Sep 14, 2010 / Details: mirrors

Radiation

Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.91839 Å / Relative weight: 1

Reflection

Resolution: 3.1→113.12 Å / Num. all: 64847 / Num. obs: 64847 / % possible obs: 90.6 % / Redundancy: 6 % / R_sym value: 0.128 / Net I/σ(I): 8.3

Reflection shell

R_merge(I) obs: 0.011 / Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	Mean I/σ(I) obs	Num. measured all	Num. unique all	R_sym value	% possible all
3.1-3.27	5.9	0.7	50053	8430	1.123	80.9
3.27-3.47	5.9	1.1	47770	8136	0.688	82.5
3.47-3.71	5.7	1.9	45165	7877	0.39	85.1
3.71-4	5.5	3.1	42427	7714	0.238	89.6
4-4.38	5.4	4.6	40405	7486	0.156	94.3
4.38-4.9	5.5	6.1	38890	7026	0.115	97.5
4.9-5.66	6.1	5.3	38445	6330	0.126	99.6
5.66-6.93	6.9	5.1	36830	5358	0.125	99.8
6.93-9.8	7.8	12.2	32561	4173	0.049	100
9.8-56.56	8.2	14.9	18896	2317	0.038	99.6

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
MOSFLM		data reduction
SCALA	3.3.15	data scaling
PHASER		phasing
REFMAC		refinement
PDB_EXTRACT	3.1	data extraction
MxDC		data collection

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.1→113.09 Å / Cor.coef. F_o:F_c: 0.946 / Cor.coef. F_o:F_c free: 0.932 / WR_factor R_free: 0.212 / WR_factor R_work: 0.1893 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8399 / SU B: 43.235 / SU ML: 0.326 / SU R_free: 0.3972 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.397 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2269	3283	5.1 %	RANDOM
R_work	0.2037	-	-	-
obs	0.2048	64727	90.43 %	-

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 max: 217.04 Å² / B_iso mean: 92.3929 Å² / B_iso min: 42.46 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.07 Å²	0 Å²	0 Å²
2-	-	-1.07 Å²	-0 Å²
3-	-	-	2.13 Å²

Refinement step

Cycle: LAST / Resolution: 3.1→113.09 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17628	0	66	0	17694

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	17874
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11950
X-RAY DIFFRACTION	r_angle_refined_deg	1.245	1.982	24182
X-RAY DIFFRACTION	r_angle_other_deg	0.88	3	29554
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.254	5	2328
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.715	25.856	724
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.986	15	3352
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.323	15	100
X-RAY DIFFRACTION	r_chiral_restr	0.068	0.2	2928
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	19738
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	3028

Refine LS restraints NCS

Ens-ID: 1 / Number: 7390 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	A	TIGHT POSITIONAL	0.02	0.05
2	B	TIGHT POSITIONAL	0.02	0.05
3	C	TIGHT POSITIONAL	0.02	0.05
4	D	TIGHT POSITIONAL	0.02	0.05
1	A	TIGHT THERMAL	4.22	0.5
2	B	TIGHT THERMAL	4.85	0.5
3	C	TIGHT THERMAL	4.39	0.5
4	D	TIGHT THERMAL	5.2	0.5

LS refinement shell

Resolution: 3.1→3.181 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.347	217	-
R_work	0.337	4051	-
all	-	4268	-
obs	-	-	80.56 %

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	2.9466	-0.3807	-0.3039	4.9586	0.7028	2.2385	-0.0693	0.3728	0.4012	-0.5069	0.3708	-0.9216	-0.2852	0.4001	-0.3015	0.5567	-0.1015	0.0148	0.471	0.0358	0.5313	53.915	31.867	-24.772
2	11.535	0.5101	0.6623	7.5772	-1.7453	6.543	0.1179	-0.442	0.3779	0.4815	-0.0292	-0.7653	-0.7139	0.0707	-0.0888	0.8242	0.049	-0.2238	0.271	0.0193	0.5864	41.847	56.111	-5.626
3	1.2437	-2.1082	-0.2146	12.2776	9.7971	10.61	0.0013	-0.0769	0.1436	-0.6174	0.0964	-0.0249	-0.4912	-0.447	-0.0977	0.6406	-0.1412	-0.0071	0.5358	0.3154	0.6175	39.921	42.28	-22.878
4	5.4061	-1.1991	-1.1642	4.6404	1.4377	7.4273	-0.2164	0.4745	0.299	-0.5594	0.0505	0.5124	-0.4804	-0.5613	0.166	0.4496	-0.0402	-0.1302	0.1828	0.1741	0.4258	34.981	32.01	-22.538
5	5.6691	0.8765	1.1282	2.9481	0.8227	4.1626	-0.1424	-0.4101	0.4347	0.2872	0.2646	-0.4142	-0.342	0.3872	-0.1222	0.5172	-0.0118	-0.0892	0.1864	0.0037	0.3829	47.919	25.797	-9.127
6	5.009	3.4394	0.4647	4.1446	0.4975	2.4976	0.2103	-0.2085	-0.0075	0.3564	-0.0307	-0.5043	0.0269	0.3544	-0.1796	0.3443	0.0487	-0.0652	0.1846	-0.0687	0.3002	43.223	9.279	-14.454
7	8.0972	3.8438	-2.6001	7.2349	-2.8039	11.2919	-0.3293	0.9138	-0.0248	-0.6143	0.583	-0.4048	0.037	0.4765	-0.2538	0.3426	-0.0635	-0.0305	0.2281	-0.0442	0.2961	40.393	10.981	-28.174
8	13.2745	-1.2247	-2.2792	6.7346	1.6209	10.2898	0.0649	1.112	0.2842	-0.6033	0.029	-0.2956	0.1992	0.0991	-0.094	0.4232	-0.1248	0.0191	0.1957	-0.082	0.2437	38.084	0.122	-30.132
9	4.7427	-1.4091	2.7519	11.9591	-1.1046	1.8353	0.0654	-0.5574	-0.9312	0.1567	0.1185	-1.8295	0.2416	-0.0073	-0.1839	0.8325	0.1108	0.1204	0.8999	0.2087	1.1593	49.816	-31.342	-20.307
10	5.2683	3.5726	1.4423	12.1961	0.4642	4.0287	0.1172	-0.3323	-0.8783	-0.2795	-0.4739	-0.9838	-0.1867	0.0976	0.3567	0.6219	0.1994	0.0118	0.6755	0.0426	0.7412	45.186	-28.494	-22.746
11	4.1301	0.4423	0.2964	3.3918	0.1078	3.8962	0.1095	-0.0423	-0.5776	-0.1319	0.076	0.4371	0.5759	-0.3602	-0.1855	0.4268	-0.0587	-0.0462	0.257	-0.0463	0.1899	4.504	-35.457	-21.388
12	9.4207	-3.1407	-1.593	7.77	0.5692	6.2004	-0.3338	-1.1433	-1.0619	0.8903	0.3844	1.0277	0.7084	-0.6825	-0.0506	1.0934	0.0139	0.0803	0.7676	0.3656	0.7792	14.247	-55.608	3.06
13	2.9394	-1.8803	1.5436	6.015	-9.7829	29.0392	-0.0349	-0.2901	-0.5809	0.1237	0.2618	0.1737	0.3695	0.644	-0.2268	0.5715	-0.0045	-0.1239	0.1798	0.0266	0.2996	18.143	-45.088	-16.067
14	7.619	-0.85	1.8972	4.4291	0.3649	10.9266	0.0652	-0.0502	-0.2239	-0.085	-0.1346	-0.3015	-0.0535	0.511	0.0694	0.2764	0.0378	-0.0828	0.0818	-0.0476	0.1591	23.052	-34.846	-17.051
15	7.5824	1.9894	-1.2105	2.2822	-0.4305	3.72	0.0287	-1.0528	-0.3896	0.5041	0.0686	0.0164	0.5281	-0.0994	-0.0974	0.5011	0.0668	-0.0453	0.2935	-0.007	0.1817	8.682	-26.559	-6.54
16	3.7319	3.1611	-1.3692	4.203	-0.7825	1.3515	0.0358	-0.113	0.3728	0.2822	0.0447	0.2821	-0.1494	-0.1393	-0.0804	0.3103	0.0833	-0.0661	0.189	-0.0592	0.139	14.007	-11.191	-14.22
17	7.9169	3.664	0.8451	6.0212	0.6028	5.539	-0.3608	0.7119	0.0203	-0.8071	0.3721	-0.1568	-0.2529	-0.2333	-0.0114	0.3172	0.0355	-0.0323	0.1145	-0.0262	0.1487	18.379	-15.277	-26.989
18	8.271	-1.4346	2.2686	6.4444	-0.8282	11.8647	0.0764	1.02	-0.2307	-0.4186	-0.0201	0.4501	-0.0501	0.2278	-0.0563	0.3431	-0.0956	-0.1189	0.1612	-0.0008	0.1786	20.943	-4.92	-30.613
19	9.4626	-8.6686	-1.9419	13.6855	-1.6522	3.8459	-0.2158	0.2662	1.2567	0.7215	0.7059	1.1091	-0.921	-0.9404	-0.4901	0.981	0.0919	-0.3354	0.844	0.1134	1.8332	8.271	27.592	-28.035
20	5.5504	3.6969	0.4586	10.7303	-2.3528	4.471	-0.1837	0.5643	1.1721	-0.1524	0.2213	1.4648	-0.4365	-0.3408	-0.0377	0.7177	0.1091	-0.2897	0.6791	0.2086	1.0878	13.138	24.433	-29.376
21	2.1896	0.6393	-0.9625	3.7664	-0.5306	3.3245	0.361	-0.5039	-0.689	0.4308	-0.0449	0.732	0.5342	-0.4428	-0.316	0.515	-0.2921	-0.0516	0.6222	0.1	0.7205	-8.114	-21.867	21.851
22	9.3133	-0.2956	-1.0937	10.2383	1.0369	3.5327	0.0075	0.6458	-0.8454	-0.8786	-0.3857	1.2875	0.392	-0.2493	0.3781	0.5394	-0.0432	-0.2277	1.1249	-0.2054	0.9727	-28.302	-13.988	-3.256
23	4.8464	-1.6721	8.0706	3.6248	1.3717	19.1342	0.1149	0.0191	-0.2775	-0.0407	-0.1825	0.4011	0.2365	-0.2403	0.0677	0.2533	-0.2235	0.1502	0.8213	0.0067	0.5287	-17.827	-8.691	15.554
24	5.3795	-1.6889	0.1458	4.5158	-0.1258	13.3479	0.0508	-0.3613	0.148	0.1359	-0.1289	0.5412	-0.4124	-0.5436	0.0782	0.0451	-0.0495	0.0698	0.32	-0.1295	0.2929	-7.609	-3.668	16.194
25	2.5045	-0.206	-0.0372	5.1329	0.5074	4.4579	0.3112	0.2209	-0.4246	-0.472	-0.2032	0.3047	0.6612	-0.2617	-0.1079	0.2766	-0.0029	0.0007	0.4084	-0.1188	0.3429	0.798	-18.696	6.744
26	5.2124	3.9915	0.8894	5.3359	2.28	1.8352	0.1259	-0.0009	-0.5533	-0.1883	-0.0335	-0.2632	0.2734	0.1828	-0.0924	0.4209	0.105	-0.0929	0.3417	-0.0888	0.1787	16.12	-12.746	14.039
27	8.9819	5.4498	0.363	7.2807	-2.8316	6.1065	0.0604	-0.7842	0.0569	0.6114	-0.3322	0.1258	0.8452	-0.3426	0.2719	0.5343	-0.063	0.0888	0.3855	-0.0632	0.1811	11.957	-7.499	26.453
28	8.9648	-2.796	2.2385	6.8107	-1.7216	8.8256	-0.2313	-0.7258	-0.4911	0.6828	0.378	0.3089	0.2527	-0.4096	-0.1467	0.1714	-0.0683	0.0257	0.4548	-0.0931	0.1008	22.293	-4.626	29.912
29	14.4406	-2.4075	1.8492	7.2513	0.3034	0.6208	0.4202	0.3715	-1.4493	-0.0858	-0.3298	-1.934	0.2764	0.5223	-0.0904	0.7876	0.2251	0.0095	1.085	0.2603	1.1634	54.891	-17.289	28.271
30	12.2795	3.0284	-0.3936	8.1917	-0.8229	5.6231	0.1535	-0.1294	-0.9996	0.0989	-0.5044	-1.0926	0.2652	0.3201	0.351	0.5544	0.1951	-0.113	0.6513	0.083	0.618	51.706	-12.355	29.256
31	4.056	-0.0521	-0.0413	3.2179	0.2917	1.9491	0.1296	-0.4074	0.6893	0.3282	0.0268	-0.4111	-0.2527	0.3369	-0.1563	0.3087	-0.1621	-0.0378	0.5773	-0.0646	0.3071	59.306	27.659	21.876
32	7.4385	0.2253	2.2347	8.1122	2.0264	7.933	0.0032	0.6428	0.6451	-0.603	0.0235	-0.5332	-0.3335	0.3055	-0.0267	0.3222	0.0373	0.1766	0.8004	0.0536	0.6928	83.415	14.391	3.379
33	10.0455	-3.0668	-4.7737	2.2193	1.4769	2.3439	0.0506	-0.4365	-0.3607	-0.0269	-0.162	-0.8111	0.1396	0.1506	0.1114	0.4006	-0.0941	-0.0702	0.707	0.0041	0.7711	69.648	13.537	20.746
34	2.4396	-1.7718	-1.3286	5.5105	0.3123	9.1327	0.0769	-0.454	-0.4481	0.4934	-0.3667	-0.4076	0.5496	0.4803	0.2898	0.1451	-0.0659	-0.0886	0.5288	0.0686	0.3574	59.358	8.621	20.748
35	2.4808	0.7181	-0.3125	6.4673	-2.159	4.6355	-0.1222	0.2724	0.1354	-0.8811	0.1033	-0.4576	-0.2138	0.6605	0.0189	0.1978	-0.0808	0.0282	0.5523	-0.0732	0.2712	53.145	20.778	6.637
36	3.495	2.7113	-0.096	2.6224	-1.1264	2.5826	-0.1587	0.2051	0.2786	-0.2273	0.1268	0.1125	-0.0937	0.0231	0.0319	0.2409	0.0156	0.0917	0.3349	-0.0653	0.2326	36.634	16.466	12.303
37	6.0616	1.0929	-3.1563	3.5702	1.515	3.1314	0.2011	-0.5765	0.125	0.0061	-0.1409	-0.1621	-0.2774	0.0218	-0.0602	0.1862	0.133	-0.044	0.4593	-0.1156	0.1827	38.379	14.437	26.149
38	7.3247	-2.8399	-1.3995	6.1624	2.5728	8.6174	-0.1691	-0.1698	0.4544	0.7055	0.046	-0.5056	0.1725	0.0786	0.1231	0.1115	-0.0901	-0.0285	0.3631	-0.0751	0.1425	27.505	12.278	28.292
39	10.7397	0.5369	2.1345	2.3639	-0.8653	3.1648	-0.3193	0.2423	1.5809	-0.2391	0.1241	1.1272	-0.5943	-0.8219	0.1953	0.5544	0.1341	-0.0763	0.722	-0.1313	0.8904	-3.949	23.521	17.879
40	11.6891	4.4211	-0.6579	8.1744	-0.0977	4.7475	-0.1562	-0.4166	1.0347	-0.1664	-0.193	1.0197	-0.123	-0.0827	0.3493	0.3259	0.146	-0.0088	0.5722	-0.162	0.5865	-1.111	19.031	20.568

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 85
2	X-RAY DIFFRACTION	2	A	86 - 155
3	X-RAY DIFFRACTION	3	A	156 - 183
4	X-RAY DIFFRACTION	4	A	184 - 240
5	X-RAY DIFFRACTION	5	A	241 - 317
6	X-RAY DIFFRACTION	6	A	318 - 379
7	X-RAY DIFFRACTION	7	A	380 - 427
8	X-RAY DIFFRACTION	8	A	428 - 470
9	X-RAY DIFFRACTION	9	A	471 - 523
10	X-RAY DIFFRACTION	10	A	524 - 583
11	X-RAY DIFFRACTION	11	B	1 - 85
12	X-RAY DIFFRACTION	12	B	86 - 155
13	X-RAY DIFFRACTION	13	B	156 - 183
14	X-RAY DIFFRACTION	14	B	184 - 240
15	X-RAY DIFFRACTION	15	B	241 - 317
16	X-RAY DIFFRACTION	16	B	318 - 379
17	X-RAY DIFFRACTION	17	B	380 - 427
18	X-RAY DIFFRACTION	18	B	428 - 470
19	X-RAY DIFFRACTION	19	B	471 - 523
20	X-RAY DIFFRACTION	20	B	524 - 583
21	X-RAY DIFFRACTION	21	C	1 - 85
22	X-RAY DIFFRACTION	22	C	86 - 155
23	X-RAY DIFFRACTION	23	C	156 - 183
24	X-RAY DIFFRACTION	24	C	184 - 240
25	X-RAY DIFFRACTION	25	C	241 - 317
26	X-RAY DIFFRACTION	26	C	318 - 379
27	X-RAY DIFFRACTION	27	C	380 - 427
28	X-RAY DIFFRACTION	28	C	428 - 470
29	X-RAY DIFFRACTION	29	C	471 - 523
30	X-RAY DIFFRACTION	30	C	524 - 583
31	X-RAY DIFFRACTION	31	D	1 - 85
32	X-RAY DIFFRACTION	32	D	86 - 155
33	X-RAY DIFFRACTION	33	D	156 - 183
34	X-RAY DIFFRACTION	34	D	184 - 240
35	X-RAY DIFFRACTION	35	D	241 - 317
36	X-RAY DIFFRACTION	36	D	318 - 379
37	X-RAY DIFFRACTION	37	D	380 - 427
38	X-RAY DIFFRACTION	38	D	428 - 470
39	X-RAY DIFFRACTION	39	D	471 - 523
40	X-RAY DIFFRACTION	40	D	524 - 583

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