PDB-2x2h: Crystal structure of the Gracilariopsis lemaneiformis alpha-1,4- ...

ID or keywords:

Entry

Database: PDB / ID: 2x2h

Title

Crystal structure of the Gracilariopsis lemaneiformis alpha-1,4- glucan lyase

Components

ALPHA-1,4-GLUCAN LYASE ISOZYME 1

Keywords

LYASE / ANHYDROFRUCTOSE PATHWAY / GLYCOSIDE HYDROLASE FAMILY 31 / STARCH BINDING DOMAIN

Function / homology

Function and homology information

exo-(1,4)-alpha-D-glucan lyase activity / glucosidase II complex / alpha-glucosidase activity / N-glycan processing / carbohydrate binding / carbohydrate metabolic process
Similarity search - Function

Biological species

GRACILARIOPSIS LEMANEIFORMIS (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.06 Å

Authors

Rozeboom, H.J. / Yu, S. / Madrid, S. / Kalk, K.H. / Dijkstra, B.W.

Citation

Journal: J.Biol.Chem. / Year: 2013
Title: Crystal Structure of Alpha-1,4-Glucan Lyase, a Unique Glycoside Hydrolase Family Member with a Novel Catalytic Mechanism.
Authors: Rozeboom, H.J. / Yu, S. / Madrid, S. / Kalk, K.H. / Zhang, R. / Dijkstra, B.W.

History

Deposition	Jan 13, 2010	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 19, 2011	Provider: repository / Type: Initial release
Revision 1.1	Aug 14, 2013	Group: Database references / Non-polymer description ...Database references / Non-polymer description / Refinement description / Version format compliance
Revision 1.2	Sep 25, 2013	Group: Database references
Revision 1.3	Jan 30, 2019	Group: Data collection / Experimental preparation / Other Category: exptl_crystal_grow / pdbx_database_proc / pdbx_database_status Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval
Revision 1.4	Feb 6, 2019	Group: Data collection / Experimental preparation / Category: diffrn_source / exptl_crystal_grow Item: _diffrn_source.pdbx_synchrotron_site / _exptl_crystal_grow.temp
Revision 1.5	Jul 10, 2019	Group: Data collection / Derived calculations / Category: diffrn_source / struct_conn Item: _diffrn_source.pdbx_synchrotron_site / _struct_conn.pdbx_leaving_atom_flag
Revision 1.6	Jul 24, 2019	Group: Data collection / Category: diffrn_source / Item: _diffrn_source.pdbx_synchrotron_site
Revision 1.7	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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 / _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	2x2h.cif.gz	1.7 MB	Display	PDBx/mmCIF format
PDB format	pdb2x2h.ent.gz	1.4 MB	Display	PDB format
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Validation report

Summary document	2x2h_validation.pdf.gz	490.6 KB	Display	wwPDB validaton report
Full document	2x2h_full_validation.pdf.gz	532.6 KB	Display
Data in XML	2x2h_validation.xml.gz	174.5 KB	Display
Data in CIF	2x2h_validation.cif.gz	261.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x2/2x2h ftp://data.pdbj.org/pub/pdb/validation_reports/x2/2x2h	HTTPS FTP

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Related structure data

Related structure data	2x2iC 2x2jC 4amwC 4amxC 2g3mS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	2x2i-1 2x2j-4 2x2j-2 4amw-4 4amw-1 4amx-4 2x2i-4 2x2i-2 2x2j-3 2x2i-3 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) 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.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#198 - Jun 2016 Beta-galactosidase similarity (1) #203 - Nov 2016 Aminopeptidase 1 and Autophagy similarity (1) #39 - Mar 2003 lac Repressor similarity (1)

Deposited unit

A: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

B: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

C: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

D: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

hetero molecules

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

1

A: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

hetero molecules

defined by author&software
117 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

hetero molecules

defined by author&software
116 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

hetero molecules

defined by author&software
117 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: ALPHA-1,4-GLUCAN LYASE ISOZYME 1

hetero molecules

defined by author&software
116 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	91.678, 96.629, 134.457
Angle α, β, γ (deg.)	80.54, 83.28, 85.26
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
3	1	C
4	1	D

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: THR / End label comp-ID: THR / Refine code: 6 / Auth seq-ID: 14 - 1038 / Label seq-ID: 3 - 1027

Dom-ID	Auth asym-ID	Label asym-ID
1	A	A
2	B	B
3	C	C
4	D	D

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.2718, -0.6506, 0.7091), (0.6725, 0.6554, 0.3436), (-0.6883, 0.3835, 0.6157)	-7.778, 3.747, 76.03
2	given	(0.2703, -0.6521, 0.7083), (-0.6611, -0.6605, -0.3558), (0.6999, -0.3721, -0.6097)	30.19, -1.888, -55.26
3	given	(1, 0.002044, 0.005377), (0.002, -1, 0.008123), (0.005393, -0.008112, -1)	53.87, 2.778, 20.89

#1: Protein	ALPHA-1,4-GLUCAN LYASE ISOZYME 1 Mass: 116062.156 Da / Num. of mol.: 4 / Fragment: RESIDUES 62-1088 Source method: isolated from a genetically manipulated source Source: (gene. exp.) GRACILARIOPSIS LEMANEIFORMIS (eukaryote) Description: REPLICATING VECTOR WITH HARS SEQUENCE. COLLECTED AT TAPING BAY, TSINGTAO, CHINA Production host: PICHIA ANGUSTA (fungus) / Strain (production host): RB11 / References: UniProt: Q9STC1, EC: 4.2.2.13
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 3689 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	FIRST 50 AMINO ACIDS ARE A SIGNAL PEPTIDE. THE NEXT 11 AMINO ACIDS ARE NOT PRESENT IN THE ENZYME.

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.51 Å³/Da / Density % sol: 51 % / Description: NONE
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 18-21% PEG 8000, 0.1 M SODIUM ACETATE, PH 5.0-5.2, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: BW7A / Wavelength: 0.9762
Detector	Type: MARRESEARCH / Detector: CCD / Date: Feb 23, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9762 Å / Relative weight: 1
Reflection	Resolution: 2.05→50 Å / Num. obs: 258096 / % possible obs: 93.2 % / Observed criterion σ(I): 0 / Redundancy: 2 % / B_iso Wilson estimate: 20.3 Å² / R_merge(I) obs: 0.09 / Net I/σ(I): 8.14
Reflection shell	Resolution: 2.05→2.12 Å / Redundancy: 1.7 % / R_merge(I) obs: 0.22 / Mean I/σ(I) obs: 2.9 / % possible all: 76.4

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0102	refinement
DENZO		data reduction
SCALEPACK		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2G3M

2g3m

Resolution: 2.06→132.45 Å / Cor.coef. F_o:F_c: 0.957 / Cor.coef. F_o:F_c free: 0.93 / SU B: 10.597 / SU ML: 0.126 / Cross valid method: THROUGHOUT / ESU R: 0.22 / ESU R Free: 0.178 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21453	12978	5 %	RANDOM
R_work	0.16834	-	-	-
obs	0.17068	245106	92.68 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 32.244 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.69 Å²	0.45 Å²	0.99 Å²
2-	-	-1.9 Å²	2.23 Å²
3-	-	-	1.55 Å²

Refinement step

Cycle: LAST / Resolution: 2.06→132.45 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32648	0	134	3689	36471

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	33651
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.103	1.929	45745
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.682	5.019	4108
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.009	24.626	1805
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.591	15	5139
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.201	15	188
X-RAY DIFFRACTION	r_chiral_restr	0.078	0.2	4681
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	26872
X-RAY DIFFRACTION	r_gen_planes_other
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	0.599	2	20340
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.001	3	32779
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.666	2	13311
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	0.993	3	12964
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Number: 8128 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Type	Rms dev position (Å)	Weight position
1	A	loose positional	0.42	5
2	B	loose positional	0.29	5
3	C	loose positional	0.32	5
4	D	loose positional	0.3	5
1	A	loose thermal	2.59	10
2	B	loose thermal	2.99	10
3	C	loose thermal	1.68	10
4	D	loose thermal	2.06	10

LS refinement shell

Resolution: 2.061→2.115 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.263	737	-
R_work	0.221	13307	-
obs	-	-	68.33 %

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	0.3239	0.1977	0.1523	0.9471	-0.3357	0.6131	0.0096	0.09	-0.0683	-0.1461	0.0128	0.0308	0.1033	0.015	-0.0224	0.0991	-0.0331	-0.0139	0.109	-0.0339	0.1113	-11.7267	-53.0026	-3.8736
2	1.0932	0.3377	-0.038	0.7538	-0.1823	0.266	0.0366	-0.0863	-0.1249	0.0685	-0.0355	-0.052	0.0269	-0.0324	-0.0011	0.0735	-0.0138	-0.0134	0.0553	0.0012	0.0876	-0.2158	-53.0777	7.3179
3	0.5247	0.1757	0.0795	0.8896	-0.2215	0.6034	-0.0001	-0.0497	0.046	0.034	-0.003	0.1281	-0.0441	-0.0953	0.0031	0.0597	-0.0061	0.0074	0.0866	-0.0245	0.0804	-10.867	-32.7322	0.0064
4	0.4012	0.1149	-0.0506	0.467	-0.087	0.1159	0.0004	0.0445	0.0005	-0.0599	-0.005	-0.0165	0.0063	-0.0138	0.0046	0.0885	-0.0087	-0.0024	0.0848	-0.0272	0.0669	6.4512	-26.1087	-13.9359
5	1.3149	0.7763	0.248	1.335	0.1428	0.5186	-0.0211	0.2312	-0.0526	-0.2082	0.0498	-0.0578	0.0869	-0.0239	-0.0287	0.1516	0.0104	0.026	0.1315	-0.0204	0.033	3.8202	-33.3415	-30.6039
6	1.117	0.0598	0.0922	1.1141	-0.0084	1.0302	0.0056	0.1886	0.002	-0.1751	0.0115	0.0847	0.051	-0.1019	-0.0171	0.1065	-0.0248	-0.0073	0.0975	-0.0187	0.0429	-9.5108	-37.6988	-21.7345
7	0.4598	-0.0044	0.0957	0.4883	-0.079	0.4587	-0.0056	-0.0134	0.0494	0.0162	-0.0007	-0.0047	-0.0316	-0.0096	0.0063	0.0802	-0.0095	0.0101	0.0752	-0.0223	0.0851	6.5271	-16.4062	-2.8155
8	0.6606	-0.1322	0.2251	0.7631	0.3236	0.902	-0.0257	-0.0367	0.0372	0.0932	-0.0162	-0.1344	0.0144	0.1221	0.0419	0.0722	-0.0241	0.0002	0.0844	-0.0033	0.1351	29.2941	-17.8291	3.8117
9	0.721	0.6921	0.1323	1.7221	-0.2966	1.7789	-0.0361	-0.0798	0.1185	0.0836	-0.046	-0.314	-0.1178	0.2937	0.0822	0.0763	-0.0393	-0.05	0.1261	-0.0206	0.2227	36.549	-8.3413	7.5669
10	0.6608	-0.1003	0.031	0.6703	-0.3956	0.685	0.0517	0.1111	-0.088	-0.2162	-0.0811	-0.1181	0.1913	0.1484	0.0294	0.2473	0.1001	0.0252	0.2071	0.0058	0.1036	25.1496	-33.7483	57.2902
11	0.825	-0.2956	0.196	0.969	-0.1825	0.3725	0.0347	-0.0342	-0.0236	-0.0243	-0.0526	-0.1013	0.092	0.1332	0.018	0.1697	0.0307	0.0006	0.1917	0.0267	0.0502	18.5597	-26.2159	70.1869
12	0.2633	-0.1958	0.0541	0.4597	-0.1962	0.3507	0.0496	0.0257	-0.0131	-0.0982	-0.0303	0.0283	0.0992	0.0347	-0.0193	0.167	0.0136	-0.0093	0.1536	0.0007	0.074	0.1337	-12.9863	52.4363
13	0.6228	-0.3365	0.1739	2.4244	-0.5805	0.6367	0.1121	0.0858	-0.1379	-0.2655	-0.0059	0.1952	0.2913	-0.0432	-0.1062	0.303	0.026	-0.0816	0.2011	-0.0313	0.0698	-6.5377	-28.9031	41.4757
14	1.4209	0.1368	0.0852	1.2357	-0.3389	1.3879	0.0776	0.0805	-0.1473	-0.2322	0.0022	0.1636	0.3585	-0.0292	-0.0798	0.2788	0.0319	-0.0668	0.1164	-0.0028	0.0818	-1.0168	-35.2673	54.5603
15	0.6437	-0.1453	0.1251	0.5754	-0.2358	0.4928	0.0232	-0.0071	0.0258	-0.0091	-0.0245	0.0305	0.0306	0.0349	0.0014	0.1367	0.0009	-0.0011	0.1458	0.007	0.0697	1.737	-5.3361	62.1844
16	0.6992	-0.0033	0.0194	0.695	0.0454	0.8529	-0.0045	-0.0124	0.1566	0.0167	-0.0195	-0.0256	-0.0692	0.0986	0.0239	0.1297	-0.0044	-0.0047	0.1494	0.0202	0.1319	9.7234	8.7991	58.8435
17	1.0819	0.0915	-0.0618	1.1384	-0.2068	0.9098	-0.0008	-0.0315	0.1608	0.0208	-0.021	-0.1269	-0.1328	0.2094	0.0218	0.1386	-0.0441	0.0119	0.2032	0.0558	0.1999	19.7348	18.3061	53.399
18	1.5233	-0.1818	0.3945	1.9033	-0.3768	1.1679	0.0931	0.1214	0.3852	-0.0948	-0.0745	-0.0781	-0.2408	0.1719	-0.0186	0.1655	-0.0529	-0.0007	0.1435	0.0613	0.2189	13.324	25.3557	51.9757
19	1.7029	0.6162	-0.4967	0.9211	-0.0545	0.2079	0.1034	-0.0653	0.2894	0.1134	-0.0045	0.0245	-0.1117	0.0314	-0.0989	0.2412	-0.0157	0.035	0.1478	0.0235	0.2199	53.1214	43.6154	-42.6732
20	0.9073	0.1931	-0.3393	0.6364	-0.178	0.5114	0.0716	0.0117	0.0837	0.0446	-0.0825	-0.131	-0.0884	0.1406	0.0109	0.1446	-0.0509	-0.0019	0.151	-0.0042	0.1727	69.107	32.9655	-40.4537
21	0.8244	0.122	-0.1724	0.7773	-0.0507	0.4936	0.0261	0.1956	0.0679	-0.1315	0.0161	0.0151	-0.0451	-0.0064	-0.0422	0.1341	-0.0132	0.0133	0.1481	0.0168	0.0841	47.3858	24.4974	-51.3583
22	0.5508	0.2625	-0.1622	0.4528	-0.1627	0.3504	0.0274	0.0248	0.0335	0.0387	-0.0017	0.0096	-0.0468	-0.0079	-0.0257	0.1164	0.0002	0.0043	0.0981	-0.0091	0.0945	38.6431	15.7487	-32.51
23	0.6051	0.3513	-0.1549	2.2796	-0.2177	0.5036	0.0866	-0.0619	0.1424	0.1769	0.0147	0.108	-0.1764	-0.0535	-0.1013	0.1525	0.0095	0.0651	0.1039	-0.0249	0.0834	31.4794	28.6871	-21.7063
24	1.5645	-0.2829	0.2805	1.1177	-0.4324	1.7706	0.0829	-0.0014	0.2594	0.1196	0.0091	0.1133	-0.2615	-0.0853	-0.092	0.1492	0.0051	0.0732	0.0771	0.02	0.1524	37.0663	38.166	-34.7202
25	0.7545	0.0584	-0.0745	0.6227	-0.1093	0.396	0.0009	0.1301	-0.0523	-0.056	0.0176	-0.0326	0.0191	-0.0206	-0.0185	0.1123	-0.0133	0.0095	0.1325	-0.0174	0.0962	40.6214	5.2315	-42.7018
26	0.9089	-0.211	0.0216	1.0833	0.3278	0.9314	0.0105	0.0088	-0.1972	0.0402	0.0028	-0.1558	0.119	0.0993	-0.0133	0.1203	-0.0038	-0.0141	0.1098	-0.0001	0.181	53.1286	-10.6372	-30.3229
27	1.2113	0.331	0.0761	1.4194	-0.0896	1.2209	0.0729	-0.0188	-0.3832	0.1727	-0.0232	-0.1133	0.2903	0.0825	-0.0496	0.1571	0.009	-0.0012	0.0749	-0.0241	0.2722	51.0618	-23.1428	-30.8694
28	0.4992	-0.291	-0.0926	1.3075	-0.8349	0.8723	-0.0447	-0.1357	0.0781	0.2129	0.1037	0.1248	-0.1586	-0.0142	-0.059	0.1492	0.0281	0.0126	0.1982	-0.0318	0.1913	38.6091	52.3724	28.8184
29	0.9747	-0.4711	0.1349	0.6892	-0.1946	0.3145	0.0376	0.0305	0.1224	-0.042	-0.0121	-0.0286	-0.0344	-0.0338	-0.0255	0.084	-0.0039	-0.0001	0.0706	-0.0177	0.1011	51.603	56.7553	15.2116
30	0.6928	-0.2674	-0.1184	0.7502	0.069	0.5142	0.0058	0.0403	-0.0861	-0.0647	0.0135	0.1758	0.0128	-0.0844	-0.0193	0.0803	-0.0016	-0.0244	0.1039	-0.0076	0.1254	44.3178	36.5163	20.3055
31	0.2637	-0.1043	0.0579	0.5265	-0.191	0.3528	-0.0017	-0.1183	-0.0289	0.1	0.0239	0.0113	0.0046	-0.026	-0.0222	0.104	-0.004	-0.0158	0.1405	-0.0102	0.0772	66.1134	22.4897	42.7059
32	1.5614	-1.0991	-0.0566	1.5733	-0.1418	1.0721	-0.0638	-0.2884	0.0103	0.254	0.1585	0.045	-0.1923	-0.1129	-0.0947	0.2019	0.0087	0.0139	0.1951	-0.0354	0.0627	55.8377	38.6509	52.9682
33	2.1307	0.212	-0.1032	0.7734	-0.0823	1.2644	-0.0113	-0.306	-0.0996	0.2067	0.0596	0.1393	-0.0929	-0.1166	-0.0483	0.1205	0.0337	0.0239	0.1552	0.0099	0.0939	44.4305	40.3837	42.9023
34	0.5085	-0.0663	-0.1002	0.531	-0.1588	0.5083	-0.0081	-0.0137	-0.0873	-0.0165	0.0237	0.0879	0.039	-0.0501	-0.0156	0.0835	-0.013	-0.0236	0.095	-0.0202	0.0974	60.451	19.0133	23.7665
35	0.6223	0.0671	-0.3141	1.0028	0.1895	0.5745	-0.0035	0.0108	-0.021	-0.108	-0.0255	-0.1042	-0.0145	0.0754	0.029	0.0782	0.0116	-0.0118	0.0868	-0.0181	0.0884	83.234	20.8394	17.3012
36	1.0434	-0.4374	-0.3082	1.5155	0.0854	1.3468	-0.0224	0.0011	-0.0402	-0.1094	0.0063	-0.3131	0.0465	0.1901	0.0161	0.0858	0.0213	0.0158	0.0535	-0.0113	0.0959	90.5435	11.4612	13.7054

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	14 - 66
2	X-RAY DIFFRACTION	2	A	67 - 178
3	X-RAY DIFFRACTION	3	A	179 - 284
4	X-RAY DIFFRACTION	4	A	285 - 447
5	X-RAY DIFFRACTION	5	A	448 - 550
6	X-RAY DIFFRACTION	6	A	551 - 621
7	X-RAY DIFFRACTION	7	A	622 - 884
8	X-RAY DIFFRACTION	8	A	885 - 984
9	X-RAY DIFFRACTION	9	A	985 - 1038
10	X-RAY DIFFRACTION	10	B	14 - 127
11	X-RAY DIFFRACTION	11	B	128 - 285
12	X-RAY DIFFRACTION	12	B	286 - 460
13	X-RAY DIFFRACTION	13	B	461 - 551
14	X-RAY DIFFRACTION	14	B	552 - 622
15	X-RAY DIFFRACTION	15	B	623 - 847
16	X-RAY DIFFRACTION	16	B	848 - 940
17	X-RAY DIFFRACTION	17	B	941 - 983
18	X-RAY DIFFRACTION	18	B	984 - 1038
19	X-RAY DIFFRACTION	19	C	14 - 49
20	X-RAY DIFFRACTION	20	C	50 - 190
21	X-RAY DIFFRACTION	21	C	191 - 285
22	X-RAY DIFFRACTION	22	C	286 - 449
23	X-RAY DIFFRACTION	23	C	450 - 553
24	X-RAY DIFFRACTION	24	C	554 - 621
25	X-RAY DIFFRACTION	25	C	622 - 888
26	X-RAY DIFFRACTION	26	C	889 - 984
27	X-RAY DIFFRACTION	27	C	985 - 1038
28	X-RAY DIFFRACTION	28	D	14 - 49
29	X-RAY DIFFRACTION	29	D	50 - 190
30	X-RAY DIFFRACTION	30	D	191 - 334
31	X-RAY DIFFRACTION	31	D	335 - 467
32	X-RAY DIFFRACTION	32	D	468 - 550
33	X-RAY DIFFRACTION	33	D	551 - 622
34	X-RAY DIFFRACTION	34	D	623 - 885
35	X-RAY DIFFRACTION	35	D	886 - 984
36	X-RAY DIFFRACTION	36	D	985 - 1038

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