PDB-5far: Crystal structure of dihydroneopterin aldolase from Bacillus anth...

ID or keywords:

Entry

Database: PDB / ID: 5far

Title

Crystal structure of dihydroneopterin aldolase from Bacillus anthracis complex with 9-METHYLGUANINE

Components

7,8-dihydroneopterin aldolase

Keywords

LYASE / Structural Genomics / CSGID / Center for Structural Genomics of Infectious Diseases / dihydroneopterin aldolase / Bacillus anthracis

Function / homology

Function and homology information

dihydroneopterin aldolase / dihydroneopterin aldolase activity / folic acid biosynthetic process / tetrahydrofolate biosynthetic process
Similarity search - Function

Biological species

Bacillus cereus BAG3X2-1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Chang, C. / Maltseva, N. / Kim, Y. / Shatsman, S. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To Be Published
Title: Crystal structure of dihydroneopterin aldolase from Bacillus anthracis complex with 9-METHYLGUANINE
Authors: Chang, C. / Maltseva, N. / Kim, Y. / Shatsman, S. / Anderson, W.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Dec 11, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 13, 2016	Provider: repository / Type: Initial release
Revision 1.1	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_reflns_twin / pdbx_struct_oper_list Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_reflns_twin.operator / _pdbx_struct_oper_list.symmetry_operation
Revision 1.2	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2
Revision 1.3	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5far.cif.gz	404.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5far.ent.gz	339 KB	Display	PDB format
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Validation report

Summary document	5far_validation.pdf.gz	503.9 KB	Display	wwPDB validaton report
Full document	5far_full_validation.pdf.gz	519 KB	Display
Data in XML	5far_validation.xml.gz	37.4 KB	Display
Data in CIF	5far_validation.cif.gz	50 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fa/5far ftp://data.pdbj.org/pub/pdb/validation_reports/fa/5far	HTTPS FTP

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Related structure data

Related structure data	2nm2S S: Starting model for refinement
Similar structure data	4m7a-1 4m7d-2 1ct1-d 6b7e-5 1i4k-3 5elc-1 6b7a-5 1eef-1 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: CSGID-IDP02260

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (1)

Deposited unit

A: 7,8-dihydroneopterin aldolase

B: 7,8-dihydroneopterin aldolase

C: 7,8-dihydroneopterin aldolase

D: 7,8-dihydroneopterin aldolase

E: 7,8-dihydroneopterin aldolase

F: 7,8-dihydroneopterin aldolase

G: 7,8-dihydroneopterin aldolase

H: 7,8-dihydroneopterin aldolase

hetero molecules

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

1

A: 7,8-dihydroneopterin aldolase

B: 7,8-dihydroneopterin aldolase

C: 7,8-dihydroneopterin aldolase

D: 7,8-dihydroneopterin aldolase

hetero molecules

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

2

E: 7,8-dihydroneopterin aldolase

F: 7,8-dihydroneopterin aldolase

G: 7,8-dihydroneopterin aldolase

H: 7,8-dihydroneopterin aldolase

hetero molecules

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

Unit cell

Length a, b, c (Å)	63.795, 138.209, 63.933
Angle α, β, γ (deg.)	90.00, 89.97, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	7,8-dihydroneopterin aldolase Mass: 14360.960 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus cereus BAG3X2-1 (bacteria) / Gene: IE3_00005 / Plasmid: pMCSG28 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)magic / References: UniProt: J7VEZ6, dihydroneopterin aldolase
#2: Chemical	ChemComp-9MG / 9-METHYLGUANINE Mass: 165.153 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₇N₅O
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	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: 2.52 Å³/Da / Density % sol: 51.22 %
Crystal grow	Temperature: 297 K / Method: vapor diffusion, sitting drop / Details: 0.2 M Ammonium acetate, 0.1M Bis-Tris, 25% PEG3350

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.97934 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 19, 2015

Radiation

Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97934 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.538
1	1	h,-k,-l	2	0.096
1	1	L, -K, H	3	0.281
1	1	-L, K, H	4	0.085

Reflection

Resolution: 2→45.21 Å / Num. obs: 62246 / % possible obs: 84.7 % / Redundancy: 4.6 % / R_merge(I) obs: 0.111 / R_pim(I) all: 0.055 / R_rim(I) all: 0.124 / Χ²: 0.907 / Net I/av σ(I): 11.793 / Net I/σ(I): 7.5 / Num. measured all: 288910

Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2-2.03	3.9	0.585	2443	0.76	0.303	0.662	0.86	67.1
2.03-2.07	4	0.566	2577	0.759	0.29	0.639	0.841	71.1
2.07-2.11	4.1	0.567	2677	0.824	0.286	0.637	0.871	72.7
2.11-2.15	4.2	0.482	2854	0.875	0.243	0.542	0.867	77.6
2.15-2.2	4.3	0.425	2996	0.886	0.214	0.478	0.853	81.1
2.2-2.25	4.4	0.404	3062	0.893	0.203	0.454	0.854	83.9
2.25-2.31	4.6	0.372	3192	0.942	0.185	0.417	0.867	87
2.31-2.37	4.7	0.336	3227	0.95	0.167	0.377	0.864	87.7
2.37-2.44	4.9	0.351	3201	0.937	0.173	0.392	0.852	87.3
2.44-2.52	4.9	0.312	3191	0.942	0.153	0.349	0.858	87.6
2.52-2.61	4.9	0.24	3177	0.962	0.118	0.268	0.871	87
2.61-2.71	4.9	0.204	3179	0.965	0.101	0.228	0.894	86.2
2.71-2.84	4.8	0.168	3159	0.973	0.083	0.188	0.896	86
2.84-2.99	4.8	0.144	3157	0.976	0.072	0.162	0.928	85.7
2.99-3.17	4.8	0.122	3127	0.979	0.061	0.137	1.014	85
3.17-3.42	4.7	0.106	3137	0.98	0.053	0.119	1.064	85.6
3.42-3.76	4.6	0.098	3179	0.98	0.05	0.111	1.13	85.7
3.76-4.31	4.5	0.085	3367	0.984	0.043	0.096	1.012	91.2
4.31-5.43	4.8	0.077	3625	0.983	0.038	0.087	0.857	98.2
5.43-50	5.5	0.084	3719	0.986	0.04	0.093	0.86	99.1

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
SCALEPACK		data scaling
PDB_EXTRACT	3.15	data extraction
HKL-3000		data reduction
MOLREP		phasing
BUCCANEER		model building
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2NM2

2nm2

Resolution: 2→45.17 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.939 / SU B: 9.865 / SU ML: 0.135 / Cross valid method: THROUGHOUT / ESU R: 0.049 / ESU R Free: 0.039 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23253	3024	4.8 %	RANDOM
R_work	0.19312	-	-	-
obs	0.19494	59338	83.5 %	-

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: 47.535 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-40.64 Å²	-0 Å²	-5.05 Å²
2-	-	89.11 Å²	0 Å²
3-	-	-	-48.48 Å²

Refinement step

Cycle: LAST / Resolution: 2→45.17 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7831	0	96	137	8064

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	8218
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	7811
X-RAY DIFFRACTION	r_angle_refined_deg	1.468	1.996	11120
X-RAY DIFFRACTION	r_angle_other_deg	0.93	3	18033
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.379	5	973
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.005	23.957	417
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.105	15	1454
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.111	15	66
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	1193
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.021	9171
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	1827
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	0.728	2.148	3880
X-RAY DIFFRACTION	r_mcbond_other	0.728	2.147	3879
X-RAY DIFFRACTION	r_mcangle_it	1.296	3.217	4857
X-RAY DIFFRACTION	r_mcangle_other	1.296	3.218	4858
X-RAY DIFFRACTION	r_scbond_it	0.586	2.249	4338
X-RAY DIFFRACTION	r_scbond_other	0.586	2.249	4339
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	0.945	3.355	6264
X-RAY DIFFRACTION	r_long_range_B_refined	5.057	17.939	9084
X-RAY DIFFRACTION	r_long_range_B_other	5.042	17.866	9058
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.999→2.051 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.355	172	-
R_work	0.289	3111	-
obs	-	-	59.58 %

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	0.0965	-0.1694	0.0852	1.207	1.4765	3.0478	-0.0107	-0.1089	0.0017	-0.0568	0.0809	0.001	-0.2943	-0.3653	-0.0702	0.3317	0.1521	0.0125	0.1949	0.0649	0.3678	-0.5983	92.3374	-10.951
2	0.4729	-1.145	-0.1477	5.8473	-4.1353	6.6549	-0.0392	-0.0565	-0.174	0.6546	-0.3024	0.1721	-0.9146	0.6448	0.3416	0.4684	0.0941	-0.0022	0.2413	-0.1012	0.4021	-4.5428	107.8184	11.4669
3	0.1279	0.0773	-0.5526	1.3961	2.4723	8.5949	-0.0086	0.0553	0.1893	-0.176	0.055	0.4221	-0.4531	-0.3428	-0.0464	0.2738	0.253	-0.0637	0.2922	0.0685	0.4028	-8.0471	97.7084	-6.3906
4	1.2372	-0.4734	-2.0255	0.1845	0.7434	3.8747	0.1036	0.243	0.2024	-0.0518	-0.1137	-0.0893	-0.2649	-0.2369	0.0101	0.3987	0.2304	-0.0239	0.2452	0.1441	0.3335	-5.691	106.4945	-6.1771
5	1.9542	-2.5333	-1.0243	3.9203	1.7378	1.6233	-0.0224	0.0849	0.1893	0.0748	0.15	-0.0659	-0.2117	-0.0627	-0.1276	0.3731	0.0766	0.0184	0.1553	0.0819	0.3531	6.0974	97.0319	-12.606
6	1.8706	-1.1702	0.2048	1.0292	0.0681	0.2301	0.0769	0.1705	0.0655	-0.1	-0.0844	-0.0283	-0.21	0.0824	0.0075	0.4634	-0.0758	0.0133	0.1348	0.0321	0.3114	26.4215	92.3405	-14.9711
7	2.0147	-0.9403	0.1701	2.6773	0.5787	0.985	-0.1006	-0.122	0.2992	-0.2205	0.1044	0.0318	-0.696	0.0675	-0.0038	0.6302	0.0053	0.0096	0.0709	0.0578	0.3051	8.3818	103.4422	-17.9694
8	7.3701	-2.0234	-0.2906	0.5566	0.068	1.6781	0.1281	0.1028	0.0231	-0.0457	-0.0186	0.0031	-0.2335	-0.111	-0.1095	0.4069	-0.0146	-0.0129	0.0902	0.0616	0.3469	16.0871	96.9326	-23.4526
9	1.6407	-1.4249	0.0512	3.4396	-2.0245	1.808	0.2189	0.2446	-0.0411	0.266	-0.2404	0.0396	-0.5226	0.0751	0.0215	0.7146	-0.1491	-0.0353	0.0972	0.0578	0.3403	24.3754	103.4699	-20.5724
10	0.304	-0.7587	0.2754	1.939	-0.5467	0.7627	-0.0352	-0.0205	-0.0025	-0.0189	0.0814	0.0155	-0.3777	0.1563	-0.0463	0.4614	-0.1001	0.0346	0.1068	-0.0246	0.3577	27.4453	97.3559	-8.3192
11	0.0118	0.0668	0.0113	0.593	-0.6539	3.0446	0.0007	-0.0078	-0.0167	-0.072	0.0318	-0.108	-0.2163	-0.0468	-0.0325	0.3814	-0.1369	0.0241	0.1556	-0.0297	0.3021	30.3625	93.5375	12.4067
12	0.2122	0.4213	-0.2081	0.9002	-0.5944	0.7206	-0.074	0.0219	-0.0646	-0.0385	0.0761	-0.1048	-0.2438	-0.1109	-0.0021	0.562	-0.1246	0.0517	0.1145	0.0721	0.3861	32.928	102.8438	-5.3654
13	0.8954	0.2	1.0194	0.2049	0.0935	1.3604	0.0151	-0.0452	0.0179	0.0035	0.0077	-0.0144	-0.1836	0.0445	-0.0228	0.4593	-0.2506	0.0643	0.14	-0.0458	0.3014	36.5094	98.8378	9.6961
14	0.3114	1.2747	-0.1182	5.3621	-0.4841	0.0493	0.1295	-0.0389	0.02	0.5251	-0.1234	-0.1515	-0.095	0.024	-0.0061	0.5216	-0.1202	-0.0061	0.0435	-0.0482	0.3892	33.8362	106.9594	3.5106
15	1.9295	0.7521	-0.5081	1.3452	-0.5451	1.4755	0.1036	0.0891	0.1294	0.095	0.0983	-0.0702	-0.4106	-0.1516	-0.2019	0.4507	0.0111	0.0444	0.0236	-0.0153	0.3608	23.3109	98.2822	13.8363
16	1.175	0.5913	-0.6193	0.4109	-0.2018	0.4508	0.0736	0.1388	-0.0281	-0.1214	-0.0825	-0.0212	-0.2695	-0.2061	0.0089	0.5243	0.1771	0.0156	0.215	-0.0253	0.3252	4.8159	95.4573	15.6844
17	0.3254	0.1869	-0.422	0.1561	-0.2093	0.7825	0.2237	0.1507	-0.0354	0.1974	0.0032	-0.1039	-0.602	-0.2391	-0.2269	0.722	0.0835	0.1032	0.1315	0.0612	0.4021	16.3577	101.0688	18.7396
18	6.5417	0.6107	0.6017	1.0379	1.1241	1.2188	0.1119	-0.1817	0.1101	-0.0701	-0.061	-0.0463	-0.0933	-0.068	-0.051	0.3665	0.0282	0.0235	0.1072	-0.0313	0.3043	10.6198	96.7986	24.387
19	3.0676	3.67	0.0718	4.5256	0.5373	1.5228	0.5338	-0.5903	0.319	0.2617	-0.8581	0.4528	-1.1809	-0.5758	0.3242	1.0661	0.3343	-0.0562	0.3222	-0.1925	0.4759	4.736	104.9384	21.0045
20	0.6235	1.2819	0.8535	2.9852	1.7932	1.5139	-0.0212	-0.1011	0.2196	-0.0431	-0.0594	0.2466	-0.3388	-0.3162	0.0806	0.4377	0.1855	0.052	0.1872	-0.0107	0.3977	2.4102	98.8607	9.6571
21	0.9972	2.77	0.0381	8.4876	1.5327	2.6345	0.0091	0.0374	0.0679	0.1359	-0.1111	0.1926	0.1338	-0.3389	0.102	0.2418	-0.0446	-0.0038	0.2061	-0.0136	0.2478	3.9277	64.1218	10.4798
22	0.497	0.4875	0.0332	0.4929	0.1585	1.2487	0.0812	-0.001	-0.034	0.0884	0.0031	-0.0302	-0.0768	-0.0338	-0.0843	0.3351	-0.0082	-0.0027	0.0943	-0.009	0.3678	18.4792	77.732	21.7043
23	0.628	0.02	1.578	0.9431	0.8278	4.614	0.0184	-0.237	-0.024	0.3618	0.067	-0.0391	0.3805	-0.5456	-0.0854	0.308	-0.092	0.0564	0.2223	0.0446	0.3364	-3.7799	64.7229	15.9388
24	0.7661	0.3341	1.0443	0.2225	0.1756	2.7382	0.1372	-0.1945	-0.0513	0.1147	-0.1103	-0.0364	0.2562	-0.1186	-0.0269	0.391	-0.0388	0.0179	0.0767	0.0132	0.3848	11.7801	66.8207	24.722
25	1.1654	1.5171	-0.6996	2.1762	-0.5644	1.159	0.0304	-0.0636	-0.0912	-0.0067	-0.0311	-0.0727	0.069	0.0945	0.0007	0.3432	0.0162	-0.02	0.1215	0.0125	0.3903	20.6882	70.8214	15.4018
26	1.4037	1.4394	-1.4538	1.6876	-1.8863	3.1324	-0.0885	-0.0232	-0.0137	0.0518	0.0002	-0.0817	0.0891	0.2596	0.0882	0.2525	0.0402	-0.0017	0.1503	-0.0294	0.341	34.1476	74.7206	-0.4989
27	0.3235	0.6212	-0.5545	1.3028	-0.8578	2.0393	0.0089	-0.0139	-0.0563	-0.0043	-0.0047	-0.0172	0.2106	0.2727	-0.0042	0.3242	0.0648	-0.0248	0.1025	0.0132	0.3961	30.4228	68.0929	14.0664
28	0.7896	1.0456	0.5672	1.4913	1.6539	8.319	-0.0064	0.0162	0.0736	0.0227	0.0572	0.0617	0.1142	0.4048	-0.0508	0.2368	0.0475	-0.0203	0.2193	-0.0182	0.2859	41.2287	71.6721	-2.0391
29	0.1316	0.2034	0.1584	0.7482	-0.7866	3.2822	-0.0676	0.0701	-0.009	-0.1008	0.0543	-0.0653	0.2691	0.322	0.0133	0.2807	0.0806	0.0064	0.1573	-0.0462	0.3043	32.5636	67.5086	0.5226
30	2.0348	-3.629	1.9311	8.3453	-3.8119	3.5752	-0.1082	0.0452	0.0411	0.1497	0.1451	0.0818	0.1633	0.2396	-0.0369	0.2074	0.0856	0.0046	0.1835	-0.0812	0.2161	29.4742	63.3123	-0.6691
31	1.0726	-1.7418	1.2926	2.8644	-1.8478	3.5273	-0.0185	0.0126	-0.0229	0.0184	-0.0207	0.0348	0.0612	0.1295	0.0392	0.2738	-0.0114	-0.0216	0.1706	-0.0071	0.3388	22.6351	68.813	-10.1526
32	2.1453	-1.1594	0.5915	0.6964	-0.5468	1.2315	0.018	0.0597	-0.0796	-0.0684	0.0166	0.0338	0.1316	0.0117	-0.0346	0.3235	-0.0023	-0.0056	0.1162	-0.0472	0.3691	21.2093	70.214	-16.825
33	4.4629	1.4919	-0.7785	1.2768	0.0257	2.0552	-0.0855	0.2696	-0.0691	-0.0319	0.0175	-0.0389	0.0134	-0.0201	0.068	0.3092	-0.0048	-0.0031	0.0986	0.0222	0.2782	14.859	70.8303	-24.4597
34	0.5713	0.0575	0.8555	0.3398	0.3739	1.5503	0.1473	-0.0138	-0.0486	-0.0282	-0.0455	-0.0272	0.2754	-0.0514	-0.1018	0.4216	0.0262	0.017	0.0294	-0.006	0.4034	20.4184	61.2146	-19.0499
35	0.8783	-1.3577	0.0997	3.1065	0.6446	0.9967	-0.0147	-0.0174	-0.0577	0.0426	0.025	-0.0184	0.1379	-0.2389	-0.0103	0.2985	-0.0485	0.013	0.169	-0.0091	0.3236	8.0968	69.8861	-13.2005
36	1.7694	-0.7913	-1.4036	1.0925	0.7345	1.3126	-0.1284	-0.1193	-0.0613	-0.1206	0.0317	0.1832	0.0919	-0.1465	0.0968	0.2256	-0.0091	-0.0179	0.3252	0.0136	0.2958	-4.8673	75.1751	2.8971
37	0.955	-1.2975	-0.7104	2.2121	2	3.0636	0.0251	0.0251	-0.1458	-0.0066	-0.0852	0.1708	0.1191	-0.2775	0.0601	0.2676	-0.1095	0.0054	0.1436	0.0093	0.334	-1.5534	67.5343	-11.2692
38	2.0374	-0.1994	-1.4323	1.2601	-0.2548	1.145	-0.0939	0.6333	-0.0827	-0.0123	0.0884	0.2521	0.1261	-0.5528	0.0056	0.1804	-0.2478	0.0081	0.5829	0.0097	0.2929	-9.8707	66.5953	2.0387
39	0.42	0.0766	1.762	1.5156	0.6206	7.5602	0.1117	-0.1405	-0.0433	0.1569	-0.0069	0.1319	0.3634	-0.4833	-0.1048	0.2797	-0.1121	0.009	0.201	0.0029	0.2816	-2.7904	59.7698	-7.6194
40	0.3481	1.1979	0.5095	4.563	2.3229	2.319	0.0405	0.0011	0.0097	0.0221	-0.0096	-0.0654	0.1048	-0.3857	-0.0309	0.2397	-0.0315	-0.0104	0.2087	0.0311	0.2866	0.3696	70.7129	7.8574

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 32
2	X-RAY DIFFRACTION	2	A	33 - 48
3	X-RAY DIFFRACTION	3	A	49 - 72
4	X-RAY DIFFRACTION	4	A	73 - 94
5	X-RAY DIFFRACTION	5	A	95 - 119
6	X-RAY DIFFRACTION	6	B	1 - 27
7	X-RAY DIFFRACTION	7	B	28 - 48
8	X-RAY DIFFRACTION	8	B	49 - 65
9	X-RAY DIFFRACTION	9	B	66 - 93
10	X-RAY DIFFRACTION	10	B	94 - 119
11	X-RAY DIFFRACTION	11	C	1 - 26
12	X-RAY DIFFRACTION	12	C	27 - 50
13	X-RAY DIFFRACTION	13	C	51 - 82
14	X-RAY DIFFRACTION	14	C	83 - 97
15	X-RAY DIFFRACTION	15	C	98 - 120
16	X-RAY DIFFRACTION	16	D	1 - 22
17	X-RAY DIFFRACTION	17	D	23 - 51
18	X-RAY DIFFRACTION	18	D	52 - 66
19	X-RAY DIFFRACTION	19	D	67 - 92
20	X-RAY DIFFRACTION	20	D	93 - 120
21	X-RAY DIFFRACTION	21	E	1 - 6
22	X-RAY DIFFRACTION	22	E	7 - 34
23	X-RAY DIFFRACTION	23	E	35 - 60
24	X-RAY DIFFRACTION	24	E	61 - 92
25	X-RAY DIFFRACTION	25	E	93 - 119
26	X-RAY DIFFRACTION	26	F	1 - 25
27	X-RAY DIFFRACTION	27	F	26 - 62
28	X-RAY DIFFRACTION	28	F	63 - 72
29	X-RAY DIFFRACTION	29	F	73 - 108
30	X-RAY DIFFRACTION	30	F	109 - 120
31	X-RAY DIFFRACTION	31	G	1 - 11
32	X-RAY DIFFRACTION	32	G	12 - 57
33	X-RAY DIFFRACTION	33	G	58 - 73
34	X-RAY DIFFRACTION	34	G	74 - 95
35	X-RAY DIFFRACTION	35	G	96 - 120
36	X-RAY DIFFRACTION	36	H	1 - 26
37	X-RAY DIFFRACTION	37	H	27 - 65
38	X-RAY DIFFRACTION	38	H	66 - 85
39	X-RAY DIFFRACTION	39	H	86 - 95
40	X-RAY DIFFRACTION	40	H	96 - 120

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