PDB-5hm8: 2.85 Angstrom Crystal Structure of S-adenosylhomocysteinase from ...

ID or keywords:

Entry

Database: PDB / ID: 5hm8

Title

2.85 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Adenosine and NAD.

Components

Adenosylhomocysteinase

Keywords

HYDROLASE / S-adenosylhomocysteinase / Adenosine / NAD / CSGID / Structural Genomics / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

adenosylhomocysteinase / adenosylhomocysteinase activity / S-adenosylmethionine cycle / one-carbon metabolic process / nucleotide binding / cytosol
Similarity search - Function

Biological species

Cryptosporidium parvum (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.85 Å

Authors

Minasov, G. / Shuvalova, L. / Halavaty, A. / Kiryukhina, O. / Dubrovska, I. / Bishop, B. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

Citation

Journal: To Be Published
Title: 2.85 Angstrom Crystal Structure of S-adenosylhomocysteinase from Cryptosporidium parvum in Complex with Adenosine and NAD.
Authors: Minasov, G. / Shuvalova, L. / Halavaty, A. / Kiryukhina, O. / Dubrovska, I. / Bishop, B. / Kwon, K. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)

History

Deposition	Jan 15, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 27, 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_prerelease_seq / pdbx_struct_oper_list / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_oper_list.symmetry_operation / _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	5hm8.cif.gz	1.5 MB	Display	PDBx/mmCIF format
PDB format	pdb5hm8.ent.gz	1.3 MB	Display	PDB format
PDBx/mmJSON format	5hm8.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5hm8_validation.pdf.gz	4.5 MB	Display	wwPDB validaton report
Full document	5hm8_full_validation.pdf.gz	4.6 MB	Display
Data in XML	5hm8_validation.xml.gz	137.7 KB	Display
Data in CIF	5hm8_validation.cif.gz	185.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/hm/5hm8 ftp://data.pdbj.org/pub/pdb/validation_reports/hm/5hm8	HTTPS FTP

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Related structure data

Related structure data	3ondS S: Starting model for refinement
Similar structure data	5utu-2 5jpi-d 5tls-d 5utu-1 5jxw-d 5tj9-d 3one-1 5t8k-d 3onf-1 2zj0-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) 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	#265 - Jan 2022 Golgi Casein Kinase similarity (1)

Deposited unit

A: Adenosylhomocysteinase

B: Adenosylhomocysteinase

C: Adenosylhomocysteinase

D: Adenosylhomocysteinase

E: Adenosylhomocysteinase

F: Adenosylhomocysteinase

G: Adenosylhomocysteinase

H: Adenosylhomocysteinase

hetero molecules

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

1

A: Adenosylhomocysteinase

B: Adenosylhomocysteinase

C: Adenosylhomocysteinase

D: Adenosylhomocysteinase

hetero molecules

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

2

E: Adenosylhomocysteinase

F: Adenosylhomocysteinase

G: Adenosylhomocysteinase

H: Adenosylhomocysteinase

hetero molecules

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

Unit cell

Length a, b, c (Å)	107.837, 185.310, 122.439
Angle α, β, γ (deg.)	90.00, 97.85, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

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	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	1	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
1	2	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	2	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
1	3	MET	MET	ARG	ARG	A	A	3 - 494	6 - 497
2	3	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
1	4	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	4	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
1	5	MET	MET	ARG	ARG	A	A	3 - 494	6 - 497
2	5	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
1	6	LYS	LYS	TYR	TYR	A	A	2 - 495	5 - 498
2	6	LYS	LYS	TYR	TYR	G	G	2 - 495	5 - 498
1	7	GLU	GLU	TYR	TYR	A	A	4 - 495	7 - 498
2	7	GLU	GLU	TYR	TYR	H	H	4 - 495	7 - 498
1	8	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
2	8	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
1	9	MET	MET	ARG	ARG	B	B	3 - 494	6 - 497
2	9	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
1	10	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
2	10	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
1	11	MET	MET	ARG	ARG	B	B	3 - 494	6 - 497
2	11	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
1	12	LYS	LYS	TYR	TYR	B	B	2 - 495	5 - 498
2	12	LYS	LYS	TYR	TYR	G	G	2 - 495	5 - 498
1	13	GLU	GLU	TYR	TYR	B	B	4 - 495	7 - 498
2	13	GLU	GLU	TYR	TYR	H	H	4 - 495	7 - 498
1	14	MET	MET	TYR	TYR	C	C	3 - 495	6 - 498
2	14	MET	MET	TYR	TYR	D	D	3 - 495	6 - 498
1	15	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
2	15	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
1	16	MET	MET	TYR	TYR	C	C	3 - 495	6 - 498
2	16	MET	MET	TYR	TYR	F	F	3 - 495	6 - 498
1	17	LYS	LYS	TYR	TYR	C	C	2 - 495	5 - 498
2	17	LYS	LYS	TYR	TYR	G	G	2 - 495	5 - 498
1	18	GLU	GLU	ARG	ARG	C	C	4 - 494	7 - 497
2	18	GLU	GLU	ARG	ARG	H	H	4 - 494	7 - 497
1	19	MET	MET	TYR	TYR	D	D	3 - 495	6 - 498
2	19	MET	MET	TYR	TYR	E	E	3 - 495	6 - 498
1	20	MET	MET	TYR	TYR	D	D	3 - 495	6 - 498
2	20	MET	MET	TYR	TYR	F	F	3 - 495	6 - 498
1	21	MET	MET	ARG	ARG	D	D	3 - 494	6 - 497
2	21	MET	MET	ARG	ARG	G	G	3 - 494	6 - 497
1	22	GLU	GLU	TYR	TYR	D	D	4 - 495	7 - 498
2	22	GLU	GLU	TYR	TYR	H	H	4 - 495	7 - 498
1	23	MET	MET	TYR	TYR	E	E	3 - 495	6 - 498
2	23	MET	MET	TYR	TYR	F	F	3 - 495	6 - 498
1	24	LYS	LYS	TYR	TYR	E	E	2 - 495	5 - 498
2	24	LYS	LYS	TYR	TYR	G	G	2 - 495	5 - 498
1	25	GLU	GLU	ARG	ARG	E	E	4 - 494	7 - 497
2	25	GLU	GLU	ARG	ARG	H	H	4 - 494	7 - 497
1	26	MET	MET	ARG	ARG	F	F	3 - 494	6 - 497
2	26	MET	MET	ARG	ARG	G	G	3 - 494	6 - 497
1	27	GLU	GLU	TYR	TYR	F	F	4 - 495	7 - 498
2	27	GLU	GLU	TYR	TYR	H	H	4 - 495	7 - 498
1	28	GLU	GLU	TYR	TYR	G	G	4 - 495	7 - 498
2	28	GLU	GLU	TYR	TYR	H	H	4 - 495	7 - 498

NCS ensembles :

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein	Adenosylhomocysteinase Mass: 56200.676 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Cryptosporidium parvum (strain Iowa II) (eukaryote) Strain: Iowa II / Gene: cgd3_80 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q5CPH1, adenosylhomocysteinase

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Non-polymers , 5 types, 562 molecules

#2: Chemical	ChemComp-ADN / ADENOSINE Mass: 267.241 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₅O₄
#3: Chemical	ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₁H₂₇N₇O₁₄P₂ / Comment: NAD*YM
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: SO₄
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 522 / 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: 2.71 Å³/Da / Density % sol: 55 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Protein: 19.7 mg/ml, 0.1M Tris HCl (pH 8.3), ADN, NAD; Screen: Classics II (G4), 0.2M Lithium sulfate, 0.1M HEPES (pH 7.5), 25% (w/v) PEG 3350.

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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: Oct 12, 2015 / Details: C(111)
Radiation	Monochromator: Beryllium lenses / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.85→30 Å / Num. obs: 109105 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 3.8 % / B_iso Wilson estimate: 65.8 Å² / R_merge(I) obs: 0.107 / R_sym value: 0.107 / Net I/σ(I): 12.5
Reflection shell	Resolution: 2.85→2.9 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.6 / Mean I/σ(I) obs: 2.6 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
HKL-3000		data reduction
HKL-3000		data scaling
BALBES		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB-3OND

3ond

Resolution: 2.85→29.93 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.938 / SU B: 27.837 / SU ML: 0.259 / Cross valid method: THROUGHOUT / ESU R Free: 0.326 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20047	5493	5 %	RANDOM
R_work	0.173	-	-	-
obs	0.17439	103575	98.38 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 60.934 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	3.59 Å²	0 Å²	1.03 Å²
2-	-	-2.98 Å²	0 Å²
3-	-	-	-0.85 Å²

Refinement step

Cycle: 1 / Resolution: 2.85→29.93 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31050	0	548	522	32120

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	32211
X-RAY DIFFRACTION	r_bond_other_d	0.007	0.02	31277
X-RAY DIFFRACTION	r_angle_refined_deg	1.732	1.994	43544
X-RAY DIFFRACTION	r_angle_other_deg	1.462	3	72195
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	2.406	5	3937
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.042	25.114	1363
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.379	15	6054
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.453	15	144
X-RAY DIFFRACTION	r_chiral_restr	0.097	0.2	4977
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	35539
X-RAY DIFFRACTION	r_gen_planes_other	0.012	0.02	6889
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	1.873	3.666	15757
X-RAY DIFFRACTION	r_mcbond_other	1.872	3.666	15756
X-RAY DIFFRACTION	r_mcangle_it	3.159	5.497	19691
X-RAY DIFFRACTION	r_mcangle_other	3.158	5.497	19692
X-RAY DIFFRACTION	r_scbond_it	2.266	4.001	16454
X-RAY DIFFRACTION	r_scbond_other	2.254	3.992	16435
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	3.764	5.863	23824
X-RAY DIFFRACTION	r_long_range_B_refined	5.908	29.238	36101
X-RAY DIFFRACTION	r_long_range_B_other	5.88	29.208	35998
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	62534	0.07
1	2	B	62534	0.07
2	1	A	61792	0.07
2	2	C	61792	0.07
3	1	A	61928	0.07
3	2	D	61928	0.07
4	1	A	62372	0.06
4	2	E	62372	0.06
5	1	A	61636	0.07
5	2	F	61636	0.07
6	1	A	62328	0.08
6	2	G	62328	0.08
7	1	A	62034	0.06
7	2	H	62034	0.06
8	1	B	61976	0.06
8	2	C	61976	0.06
9	1	B	61510	0.07
9	2	D	61510	0.07
10	1	B	61678	0.07
10	2	E	61678	0.07
11	1	B	62096	0.06
11	2	F	62096	0.06
12	1	B	62144	0.07
12	2	G	62144	0.07
13	1	B	61612	0.07
13	2	H	61612	0.07
14	1	C	61302	0.06
14	2	D	61302	0.06
15	1	C	62374	0.06
15	2	E	62374	0.06
16	1	C	61376	0.07
16	2	F	61376	0.07
17	1	C	61998	0.06
17	2	G	61998	0.06
18	1	C	61512	0.06
18	2	H	61512	0.06
19	1	D	61540	0.07
19	2	E	61540	0.07
20	1	D	62212	0.07
20	2	F	62212	0.07
21	1	D	61204	0.08
21	2	G	61204	0.08
22	1	D	61152	0.07
22	2	H	61152	0.07
23	1	E	61532	0.07
23	2	F	61532	0.07
24	1	E	61898	0.07
24	2	G	61898	0.07
25	1	E	61568	0.06
25	2	H	61568	0.06
26	1	F	61366	0.08
26	2	G	61366	0.08
27	1	F	61076	0.07
27	2	H	61076	0.07
28	1	G	61678	0.07
28	2	H	61678	0.07

LS refinement shell

Resolution: 2.85→2.923 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.305	377	-
R_work	0.276	6157	-
obs	-	-	80.52 %

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	0.9409	-0.3424	-0.3445	2.1479	0.7798	1.3668	-0.0382	-0.1208	-0.2134	0.3573	0.0392	-0.0733	0.4211	0.0427	-0.001	0.1771	0.0091	-0.0701	0.0655	-0.0165	0.1502	3.5994	-15.3196	-43.8261
2	0.146	-0.0595	0.114	3.0986	0.7571	0.4767	0.0252	0.0465	-0.0757	-0.1733	-0.025	0.0886	0.1538	0.0024	-0.0002	0.2148	-0.0528	-0.0337	0.1414	-0.0203	0.2214	-2.6236	-14.1481	-54.8275
3	1.9266	0.2002	-0.9831	2.2896	0.1574	1.7359	0.0226	0.1452	-0.1885	-0.3109	-0.0085	0.0748	0.0117	-0.106	-0.014	0.0873	-0.0294	-0.0513	0.1062	-0.0487	0.1111	-2.5908	7.6138	-67.3775
4	0.2158	-0.1417	0.0061	1.4246	0.0035	0.9826	-0.0204	0.0395	-0.2174	0.0991	0.0054	0.1488	0.1752	-0.0853	0.015	0.125	-0.0734	-0.0357	0.1688	-0.0314	0.2654	-8.0649	-2.8123	-50.3055
5	1.4557	-0.1611	-0.3499	2.9563	1.5166	2.7625	0.0372	0.3323	-0.0057	-0.6362	-0.2165	0.7805	-0.3384	-0.6101	0.1793	0.1889	0.0473	-0.3048	0.4805	-0.0637	0.6149	-45.1959	17.558	-70.8781
6	1.4149	0.4967	0.1641	2.0735	0.81	0.9099	0.0864	-0.2019	-0.254	0.2169	-0.3495	0.8354	0.2949	-0.6949	0.2631	0.1253	-0.2108	-0.0276	0.6833	-0.1266	0.8662	-49.5827	8.4096	-54.5937
7	1.2274	-0.3374	0.0112	2.7911	0.3021	2.0572	-0.0916	-0.122	-0.1081	0.1959	0.0419	0.5688	-0.1438	-0.3092	0.0497	0.0426	-0.0101	0.0359	0.2307	0.0062	0.3418	-30.2604	25.1367	-42.8216
8	0.5084	-0.4006	0.0752	1.483	0.6026	1.2339	-0.0113	0.0568	-0.2098	-0.1928	0.0201	0.5653	0.221	-0.1969	-0.0088	0.1741	-0.1116	-0.1684	0.2428	-0.0366	0.4343	-28.828	1.4887	-67.6747
9	1.036	-0.2596	0.1364	1.6087	-0.1973	1.8378	-0.0032	0.149	0.254	-0.233	0.0374	0.2704	-0.2763	-0.1708	-0.0342	0.1518	0.0329	-0.0992	0.1332	0.0298	0.246	-23.407	60.2636	-62.7838
10	0.6164	-0.0955	-0.2609	1.5206	0.2059	0.6491	0.0473	0.1627	0.0618	-0.3632	-0.0577	-0.0568	-0.0692	-0.0453	0.0104	0.1532	-0.0328	-0.0696	0.1813	0.0291	0.1572	-9.7202	38.0223	-65.1542
11	3.8641	0.9326	1.231	3.3703	0.5318	4.2611	-0.0099	0.2956	0.1396	-0.5582	-0.0687	0.426	-0.2491	-0.3232	0.0786	0.2366	0.0226	-0.1607	0.1406	0.0103	0.1186	-20.8368	36.0077	-79.9573
12	0.8871	-0.4539	-0.2404	1.1429	-0.3419	0.3729	-0.0607	-0.0463	0.2135	0.1598	0.0843	-0.085	-0.1157	0.0503	-0.0236	0.1448	-0.0119	-0.0544	0.1354	-0.0341	0.2098	-6.5247	50.5163	-47.4028
13	0.8951	0.605	0.0812	1.5619	0.439	0.9377	0.0503	0.0794	-0.052	-0.0492	0.1279	-0.5786	-0.1075	0.3476	-0.1782	0.0236	-0.0356	0.008	0.2855	-0.1252	0.4456	30.2182	27.4497	-51.3865
14	1.7843	0.6906	0.5563	1.5508	0.5633	0.7358	-0.0119	-0.1756	0.2287	0.0547	0.0824	-0.2681	-0.0115	0.2068	-0.0705	0.0436	-0.0508	-0.0207	0.1968	-0.0867	0.3038	22.2561	34.4599	-44.4428
15	1.1782	-0.1199	-0.1732	3.0305	-0.2626	2.0438	-0.0338	-0.1581	-0.0163	0.2174	0.0317	-0.0058	-0.007	-0.1054	0.0021	0.0437	-0.0253	-0.0118	0.0796	-0.0194	0.078	-0.3359	25.8181	-38.3245
16	0.8285	0.1674	-0.0638	1.2861	-0.0863	0.6653	-0.0909	0.093	0.021	-0.0564	0.0397	-0.3346	-0.1592	0.0871	0.0512	0.0551	-0.0354	-0.005	0.1009	-0.0621	0.1721	12.6946	31.8471	-53.4478
17	2.0081	0.4097	-0.2512	1.7645	-0.5916	1.5489	-0.0517	-0.0423	-0.1742	-0.0452	0.0872	-0.4774	0.2827	0.3341	-0.0355	0.1545	0.0961	-0.0256	0.1724	0.0028	0.2771	49.5692	-52.8548	-106.8953
18	1.0062	-0.0281	-0.2316	1.5044	0.3655	0.7311	0.0666	0.2141	-0.2327	-0.5108	-0.0444	-0.1501	0.2138	0.1047	-0.0222	0.4208	0.0701	-0.0031	0.1915	-0.0767	0.2456	41.274	-55.5432	-124.4434
19	1.6731	0.1651	-0.3875	1.5374	-0.059	1.9544	-0.0428	0.1068	-0.1594	-0.358	-0.0246	-0.2644	0.0812	0.2366	0.0673	0.2182	-0.0086	0.0818	0.1279	-0.031	0.1301	44.1925	-29.1947	-129.3127
20	0.6628	-0.2143	0.2668	1.0607	0.041	0.704	-0.0202	-0.042	-0.2875	0.0689	0.1161	0.0954	0.1953	-0.155	-0.0958	0.1657	-0.0228	-0.0379	0.0776	0.022	0.1748	27.7177	-46.6627	-105.075
21	1.452	0.2327	-0.1099	2.3138	0.0246	2.4884	0.0066	0.2474	0.0643	-0.2961	0.1421	0.5001	-0.1695	-0.368	-0.1486	0.1704	0.0183	-0.1696	0.2147	0.1407	0.3029	-3.0201	-18.6638	-122.441
22	1.5713	0.8125	0.0116	1.0402	-0.1769	0.4578	0.0917	-0.1159	-0.1334	-0.0743	0.0763	0.2929	0.0077	-0.3262	-0.168	0.1434	-0.0369	-0.1267	0.2923	0.1237	0.3429	-4.6687	-30.7086	-108.6628
23	2.4135	-0.5283	-0.5382	2.8881	0.3703	1.9925	-0.0445	-0.0661	-0.0108	0.0636	0.0991	0.1543	-0.0524	-0.0441	-0.0546	0.0722	-0.0201	-0.0441	0.0187	0.0357	0.0864	15.9121	-20.9905	-96.2603
24	0.6792	0.0925	0.0251	0.6419	-0.1755	0.7677	-0.0539	0.1605	-0.1296	-0.2128	0.1153	0.2986	0.114	-0.0777	-0.0614	0.2062	-0.0476	-0.1003	0.114	0.0352	0.1939	11.9185	-30.4739	-119.4969
25	0.9549	-0.1165	0.4433	1.6015	-1.0046	1.3718	-0.0168	-0.1567	0.163	0.2242	0.1123	0.1542	-0.3855	-0.0593	-0.0955	0.2762	0.0278	0.036	0.0702	0.0007	0.1299	17.1169	19.1705	-103.496
26	0.2051	-0.1647	-0.2384	2.7204	-0.4848	0.4758	0.0687	0.0034	0.0611	-0.0913	-0.027	-0.1384	-0.156	0.0032	-0.0417	0.3294	-0.0359	-0.0376	0.1108	0.0231	0.1777	26.0012	17.9886	-112.5482
27	1.8859	0.523	0.7982	2.5594	-0.1091	2.0523	-0.0279	0.1106	0.1111	-0.4118	-0.0088	-0.1242	-0.1027	0.1381	0.0368	0.2041	-0.0516	0.0117	0.0507	0.0291	0.0569	29.1102	-3.6568	-124.8278
28	0.5437	0.0402	-0.0406	1.2487	0.2644	0.7606	-0.067	-0.0462	0.2395	0.0476	0.0072	-0.0834	-0.1662	0.1059	0.0598	0.1356	-0.0487	-0.0432	0.073	0.0146	0.1487	30.0023	6.6202	-106.8694
29	1.0028	-0.4205	0.3131	2.2828	-0.4317	1.6214	0.0417	0.3823	0.0634	-0.4439	-0.0627	-0.6763	0.1028	0.6894	0.0211	0.1557	-0.0273	0.1071	0.4757	0.0366	0.5583	70.3259	-14.2163	-117.4885
30	1.3359	0.5005	0.8176	1.0065	0.6658	0.8844	-0.0506	0.0099	0.1777	0.0744	0.0543	-0.5045	-0.0812	0.3522	-0.0037	0.2136	-0.1438	-0.1107	0.5605	0.0331	0.6901	70.9306	-5.1101	-100.0931
31	1.7096	-0.2444	0.2424	3.0496	-0.4193	1.995	-0.0915	-0.1288	-0.0255	0.2741	0.0271	-0.4501	0.091	0.3557	0.0644	0.0674	0.0132	-0.0779	0.15	-0.0115	0.1601	49.1134	-21.6398	-93.9557
32	0.6698	-0.135	-0.1091	0.8601	-0.1137	0.7626	-0.0556	0.1741	0.2555	-0.1167	0.0274	-0.4801	-0.3291	0.2299	0.0282	0.2157	-0.1237	0.0463	0.236	0.0408	0.3862	54.7918	1.7122	-117.7236

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 171
2	X-RAY DIFFRACTION	2	A	172 - 263
3	X-RAY DIFFRACTION	3	A	264 - 360
4	X-RAY DIFFRACTION	4	A	361 - 495
5	X-RAY DIFFRACTION	5	B	2 - 122
6	X-RAY DIFFRACTION	6	B	123 - 261
7	X-RAY DIFFRACTION	7	B	262 - 401
8	X-RAY DIFFRACTION	8	B	402 - 495
9	X-RAY DIFFRACTION	9	C	2 - 211
10	X-RAY DIFFRACTION	10	C	212 - 320
11	X-RAY DIFFRACTION	11	C	321 - 401
12	X-RAY DIFFRACTION	12	C	402 - 495
13	X-RAY DIFFRACTION	13	D	3 - 171
14	X-RAY DIFFRACTION	14	D	172 - 263
15	X-RAY DIFFRACTION	15	D	264 - 361
16	X-RAY DIFFRACTION	16	D	362 - 495
17	X-RAY DIFFRACTION	17	E	2 - 133
18	X-RAY DIFFRACTION	18	E	134 - 261
19	X-RAY DIFFRACTION	19	E	262 - 400
20	X-RAY DIFFRACTION	20	E	401 - 495
21	X-RAY DIFFRACTION	21	F	3 - 118
22	X-RAY DIFFRACTION	22	F	119 - 270
23	X-RAY DIFFRACTION	23	F	271 - 380
24	X-RAY DIFFRACTION	24	F	381 - 495
25	X-RAY DIFFRACTION	25	G	2 - 171
26	X-RAY DIFFRACTION	26	G	172 - 263
27	X-RAY DIFFRACTION	27	G	264 - 360
28	X-RAY DIFFRACTION	28	G	361 - 495
29	X-RAY DIFFRACTION	29	H	4 - 119
30	X-RAY DIFFRACTION	30	H	120 - 261
31	X-RAY DIFFRACTION	31	H	262 - 399
32	X-RAY DIFFRACTION	32	H	400 - 495

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