PDB-1gqm: The structure of S100A12 in a hexameric form and its proposed rol...

ID or keywords:

Entry

Database: PDB / ID: 1gqm

Title

The structure of S100A12 in a hexameric form and its proposed role in receptor signalling

Components

CALGRANULIN C

Keywords

ANTIMICROBIAL PROTEIN / S100A12 / S100 PROTEIN FAMILY / EF-HAND / CALCIUM BINDING

Function / homology

Function and homology information

mast cell activation / RAGE receptor binding / monocyte chemotaxis / TRAF6 mediated NF-kB activation / Advanced glycosylation endproduct receptor signaling / endothelial cell migration / defense response to fungus / xenobiotic metabolic process / neutrophil chemotaxis / positive regulation of MAP kinase activity ...
Similarity search - Function

Biological species

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.7 Å

Authors

Moroz, O.V. / Antson, A.A. / Dodson, E.G. / Burrel, H.J. / Grist, S.J. / Lloyd, R.M. / Maitland, N.J. / Dodson, G.G. / Wilson, K.S. / Lukanidin, E. / Bronstein, I.B.

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2002
Title: The Structure of S100A12 in a Hexameric Form and its Proposed Role in Receptor Signalling
Authors: Moroz, O.V. / Antson, A.A. / Dodson, E.J. / Burrell, H.J. / Grist, S.J. / Lloyd, R.M. / Maitland, N.J. / Dodson, G.G. / Wilson, K.S. / Lukanidin, E. / Bronstein, I.B.

History

Deposition	Nov 26, 2001	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 28, 2002	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Sep 28, 2011	Group: Atomic model / Derived calculations / Non-polymer description
Revision 1.3	May 8, 2019	Group: Advisory / Data collection ...Advisory / Data collection / Experimental preparation / Other Category: database_PDB_rev / database_PDB_rev_record ...database_PDB_rev / database_PDB_rev_record / exptl_crystal_grow / pdbx_database_proc / pdbx_database_status / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval
Revision 1.4	Dec 13, 2023	Group: Advisory / Data collection ...Advisory / 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 / pdbx_struct_conn_angle / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_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	1gqm.cif.gz	228.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	1gqm_validation.pdf.gz	525.5 KB	Display	wwPDB validaton report
Full document	1gqm_full_validation.pdf.gz	584.8 KB	Display
Data in XML	1gqm_validation.xml.gz	42.1 KB	Display
Data in CIF	1gqm_validation.cif.gz	59.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gq/1gqm ftp://data.pdbj.org/pub/pdb/validation_reports/gq/1gqm	HTTPS FTP

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Related structure data

Related structure data	1e8aS S: Starting model for refinement
Similar structure data	3lny-1 1p4t-2 1brx-1 3cyq-11 2wjk-1 3lnx-d 5a45-1 3cyq-9 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	#79 - Jul 2006 Amyloid-beta Precursor Protein similarity (2) #189 - Sep 2015 Amyloids similarity (2) #186 - Jun 2015 Receptor for Advanced Glycation End Products similarity (2) #266 - Feb 2022 Oligosaccharyltransferase similarity (1) #122 - Feb 2010 Enhanceosome similarity (1)

Deposited unit

A: CALGRANULIN C

B: CALGRANULIN C

C: CALGRANULIN C

D: CALGRANULIN C

E: CALGRANULIN C

F: CALGRANULIN C

G: CALGRANULIN C

H: CALGRANULIN C

I: CALGRANULIN C

J: CALGRANULIN C

K: CALGRANULIN C

L: CALGRANULIN C

hetero molecules

127 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: CALGRANULIN C

B: CALGRANULIN C

C: CALGRANULIN C

D: CALGRANULIN C

E: CALGRANULIN C

F: CALGRANULIN C

hetero molecules

defined by author&software
63.5 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

G: CALGRANULIN C

H: CALGRANULIN C

I: CALGRANULIN C

J: CALGRANULIN C

K: CALGRANULIN C

L: CALGRANULIN C

hetero molecules

defined by author&software
63.5 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	53.875, 100.501, 112.687
Angle α, β, γ (deg.)	90.00, 94.55, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
3	1	C
4	1	D
5	1	E
6	1	F
7	1	G
8	1	H
9	1	I
10	1	J
11	1	K
12	1	L

NCS domain segments:
NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.96225, -0.27215, -0.00047), (-0.27212, 0.96216, -0.01381), (0.00421, -0.01316, -0.9999)	0.60899, 0.04408, 0.22707
2	given	(-0.98229, -0.10796, -0.15316), (-0.07889, -0.50314, 0.8606), (-0.16997, 0.85744, 0.48571)	0.70114, -0.33769, 0.20465
3	given	(0.97363, 0.17264, 0.14911), (0.21673, -0.49604, -0.84082), (-0.0712, 0.85096, -0.52038)	0.07775, -0.16776, 0.30557
4	given	(0.9697, 0.23372, -0.07112), (0.17157, -0.44428, 0.87931), (0.17392, -0.86486, -0.47092)	0.10307, -0.37661, 0.01706
5	given	(-0.99599, -0.03735, 0.08131), (-0.05329, -0.48241, -0.87432), (0.07189, -0.87515, 0.47849)	0.62363, -0.1199, -0.07631
6	given	(0.99911, -0.03936, -0.01517), (-0.01138, -0.59776, 0.8016), (-0.04062, -0.80071, -0.59767)	-0.24891, 0.13244, 0.33821
7	given	(-0.94837, -0.31702, 0.00976), (0.18327, -0.57286, -0.7989), (0.25885, -0.75587, 0.60138)	0.28334, 0.3046, 0.16042
8	given	(0.96411, 0.19765, 0.17728), (-0.21982, 0.96868, 0.11545), (-0.14891, -0.15028, 0.97736)	-0.22278, 0.50685, 0.26823
9	given	(-0.98118, -0.08513, -0.17332), (-0.06224, 0.9891, -0.13346), (0.18279, -0.12016, -0.97578)	0.45768, 0.51296, 0.44371
10	given	(0.95813, 0.25149, -0.13692), (-0.02341, -0.40777, -0.91278), (-0.28539, 0.87777, -0.38481)	-0.07415, 0.38463, 0.59298
11	given	(-0.99327, -0.00407, 0.11571), (0.1088, -0.37465, 0.92076), (0.0396, 0.92716, 0.37257)	0.41546, 0.13086, 0.46201

#1: Protein	CALGRANULIN C / S100A12 / CAGC / CGRP / NEUTROPHIL S100 PROTEIN / CALCIUM-BINDING PROTEIN IN AMNIOTIC FLUID 1 / CAAF1 Mass: 10460.834 Da / Num. of mol.: 12 / Source method: isolated from a natural source / Source: (natural) HOMO SAPIENS (human) / Cell: GRANULOCYTE / Tissue: BLOOD / References: UniProt: P80511
#2: Chemical	... ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 36 / Source method: obtained synthetically / Formula: Ca
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 26 / 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: 2.4 Å³/Da / Density % sol: 48.9 %

Crystal grow

Method: vapor diffusion, hanging drop / pH: 6.5
Details: 20-25% PEG 5K MONOMETHYL ETHER, 0.2M CALCIUM CHLORIDE, 0.1M SODIUM CACODYLATE, HANGING DROP, pH 6.50

Crystal grow

*PLUS

Method: vapor diffusion, hanging drop

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Chemical formula	Details
1	4-7 mg/ml	protein	1	drop
2	10-20 %	PEG5000 MME	1	reservoir
3	0.2 M		1	reservoir	CaCl2
4	0.1 M	sodium cacodylate	1	reservoir		pH6.5

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Data collection

Diffraction	Mean temperature: 120 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.93
Detector	Date: Feb 15, 1999
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.93 Å / Relative weight: 1
Reflection	Resolution: 2.7→20 Å / Num. obs: 32446 / % possible obs: 98.3 % / Redundancy: 2.6 % / R_merge(I) obs: 0.053 / Net I/σ(I): 16.7
Reflection shell	Resolution: 2.7→2.8 Å / Redundancy: 2.3 % / R_merge(I) obs: 0.41 / Mean I/σ(I) obs: 2.3 / % possible all: 95.3
Reflection shell	PLUS Highest resolution: 2.7 Å / Lowest resolution: 2.8 Å / % possible obs: 95.3 % / Num. unique obs: 3107 / R_merge(I) obs*: 0.412

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Processing

Software

Name	Version	Classification
REFMAC	5	refinement
DENZO		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1E8A

1e8a

Resolution: 2.7→19.84 Å / Cor.coef. F_o:F_c: 0.94 / Cor.coef. F_o:F_c free: 0.885 / SU B: 14.57 / SU ML: 0.302 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.388 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.281	1029	3.2 %	RANDOM
R_work	0.217	-	-	-
obs	0.219	31345	100 %	-

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

Refinement step

Cycle: LAST / Resolution: 2.7→19.84 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8440	0	36	26	8502

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.021	8025
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg
X-RAY DIFFRACTION	r_angle_other_deg	1.861	1.934	10863
X-RAY DIFFRACTION	r_dihedral_angle_1_deg
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg
X-RAY DIFFRACTION	r_dihedral_angle_4_deg
X-RAY DIFFRACTION	r_chiral_restr	0.12	0.2	1296
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	6030
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.309	0.3	4347
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	0.187	0.5	473
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined	0.217	0	121
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.416	0.3	35
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.56	0.5	2
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	0.382	1.5	5113
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.806	2	8120
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.68	3	2912
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	2.823	4.5	2743
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 / Refine-ID: X-RAY DIFFRACTION

Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	324	tight positional	0.14	0.1
2	B	324	tight positional	0.14	0.1
3	C	324	tight positional	0.13	0.1
4	D	324	tight positional	0.13	0.1
5	E	324	tight positional	0.13	0.1
6	F	324	tight positional	0.16	0.1
7	G	324	tight positional	0.12	0.1
8	H	324	tight positional	0.14	0.1
9	I	324	tight positional	0.13	0.1
10	J	324	tight positional	0.14	0.1
11	K	324	tight positional	0.13	0.1
12	L	324	tight positional	0.14	0.1
1	A	235	loose positional	0.35	3
2	B	235	loose positional	0.4	3
3	C	235	loose positional	0.38	3
4	D	235	loose positional	0.34	3
5	E	235	loose positional	0.37	3
6	F	235	loose positional	0.39	3
7	G	235	loose positional	0.31	3
8	H	235	loose positional	0.36	3
9	I	235	loose positional	0.39	3
10	J	235	loose positional	0.57	3
11	K	235	loose positional	0.42	3
12	L	235	loose positional	0.53	3
1	A	324	tight thermal	0.15	0.5
2	B	324	tight thermal	0.13	0.5
3	C	324	tight thermal	0.12	0.5
4	D	324	tight thermal	0.13	0.5
5	E	324	tight thermal	0.14	0.5
6	F	324	tight thermal	0.16	0.5
7	G	324	tight thermal	0.14	0.5
8	H	324	tight thermal	0.11	0.5
9	I	324	tight thermal	0.13	0.5
10	J	324	tight thermal	0.12	0.5
11	K	324	tight thermal	0.12	0.5
12	L	324	tight thermal	0.09	0.5
1	A	235	loose thermal	0.41	1
2	B	235	loose thermal	0.49	1
3	C	235	loose thermal	0.36	1
4	D	235	loose thermal	0.43	1
5	E	235	loose thermal	0.39	1
6	F	235	loose thermal	0.46	1
7	G	235	loose thermal	0.4	1
8	H	235	loose thermal	0.37	1
9	I	235	loose thermal	0.41	1
10	J	235	loose thermal	0.44	1
11	K	235	loose thermal	0.38	1
12	L	235	loose thermal	0.31	1

LS refinement shell

Resolution: 2.7→2.77 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.493	65
R_work	0.32	2190

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	6.8706	3.8601	-0.617	9.2441	1.1264	4.8257	0.0811	-0.1953	0.2019	0.2966	-0.2844	0.8914	-0.5127	-0.4995	0.2033	0.1991	0.1825	0.0879	0.2149	-0.0472	0.3804	5.7635	-1.6521	16.8516
2	6.0533	-0.5723	-1.0704	6.3117	-0.5034	4.0175	-0.0603	-0.1548	0.1639	-0.0423	-0.0257	-0.3651	-0.4644	0.1761	0.086	0.2391	-0.0435	-0.0281	0.0821	0.0018	0.2113	25.5919	1.165	8.7835
3	6.4362	3.9299	-1.5869	4.295	-1.2933	3.507	0.4104	-0.6017	-0.0169	0.8783	-0.173	0.0515	0.125	0.2628	-0.2374	0.3658	0.0729	-0.0791	0.485	0.0854	0.2402	27.9693	-19.1341	28.7546
4	5.0934	0.6693	2.3094	3.9538	-0.7321	8.1379	0.2473	-0.1338	0.1052	0.5717	-0.3398	0.2572	0.6726	0.2487	0.0926	0.3055	0.0382	0.1341	0.3415	0.1001	0.2779	9.3043	-28.8657	23.8453
5	6.5945	-3.1475	-0.8803	6.2556	-0.4248	5.6831	0.0099	0.124	-0.4243	-0.6174	-0.1047	0.6931	-0.0116	-0.5336	0.0947	0.2242	0.0057	-0.1748	0.1945	-0.0447	0.1897	9.5313	-21.4553	-3.5306
6	5.3885	0.5238	1.6235	8.201	0.7973	5.0982	0.1137	-0.025	-0.0591	-0.5133	0.1628	-0.6685	0.1639	0.2182	-0.2765	0.1163	0.076	0.0364	0.1247	-0.007	0.2215	29.9276	-26.4992	1.4072
7	6.8874	-1.7186	-1.8306	7.6838	0.6002	5.6687	-0.1024	0.1534	-0.2938	-0.4948	0.2116	0.2945	0.5102	-0.5415	-0.1092	0.2392	-0.0489	-0.1575	0.2331	0.0003	0.1572	-10.9297	27.911	28.8654
8	13.0069	-0.0903	2.1621	5.3748	-0.2757	5.4372	-0.007	-0.1011	-1.5471	-0.3613	0.0332	-0.8379	0.8663	0.489	-0.0262	0.53	0.2085	0.0625	0.2162	-0.0244	0.4341	8.6518	19.4979	30.6897
9	6.7666	1.3738	-3.5242	4.5537	-0.5418	7.082	0.6572	-0.2051	0.4546	0.2579	-0.0809	0.3479	-0.8138	0.0665	-0.5763	0.3307	-0.0099	0.1404	0.1574	-0.0826	0.2989	-5.9983	50.1506	45.9722
10	6.6011	-1.483	-3.1211	5.841	0.538	5.7735	0.6334	-0.1702	0.2529	-0.2871	-0.2407	-0.4249	-0.4533	1.0277	-0.3927	0.2604	-0.0687	0.0832	0.3886	-0.1241	0.2844	12.225	47.3862	34.5421
11	5.9158	0.4016	-2.2173	6.0565	-2.2124	8.3966	-0.0643	-0.8952	-0.2879	0.3506	-0.0709	0.2415	-0.01	0.6318	0.1352	0.2772	0.0012	0.0128	0.4494	0.1853	0.2218	-6.7299	23.6691	57.0142
12	12.8764	2.984	-5.253	4.1277	-3.5583	12.0488	0.7406	-2.9658	-0.1377	0.7909	-0.7824	-0.6598	-0.4081	2.667	0.0418	0.3654	-0.2185	-0.1382	1.4455	0.0926	0.3423	14.3778	30.0488	56.2103

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 100
2	X-RAY DIFFRACTION	2	B	1 - 100
3	X-RAY DIFFRACTION	3	C	1 - 100
4	X-RAY DIFFRACTION	4	D	1 - 100
5	X-RAY DIFFRACTION	5	E	1 - 100
6	X-RAY DIFFRACTION	6	F	1 - 100
7	X-RAY DIFFRACTION	7	G	1 - 100
8	X-RAY DIFFRACTION	8	H	1 - 100
9	X-RAY DIFFRACTION	9	I	1 - 100
10	X-RAY DIFFRACTION	10	J	1 - 100
11	X-RAY DIFFRACTION	11	K	1 - 100
12	X-RAY DIFFRACTION	12	L	1 - 100

Refinement

*PLUS

Highest resolution: 2.7 Å / Lowest resolution: 20 Å / R_factor obs: 0.217 / R_factor R_free: 0.281 / R_factor R_work: 0.217

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal	Dev ideal target
X-RAY DIFFRACTION	r_bond_d	0.017	0.021
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.861	1.931
X-RAY DIFFRACTION	r_plane_restr	0.006	0.02
X-RAY DIFFRACTION	r_chiral_restr	0.12	0.2

LS refinement shell

*PLUS

R_factor R_work: 0.32

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