PDB-3o1y: Electron transfer complexes: Experimental mapping of the redox-de...

ID or keywords:

Entry

Database: PDB / ID: 3o1y

Title

Electron transfer complexes: Experimental mapping of the redox-dependent cytochrome c electrostatic surface

Components

Cytochrome c

Keywords

ELECTRON TRANSPORT / Cytochrome c / globular protein / electron transport chain / electron carrier / mitochondrial respiration

Function / homology

Function and homology information

cytochrome c-heme linkage / cytochrome complex / positive regulation of cysteine-type endopeptidase activity / mitochondrial electron transport, cytochrome c to oxygen / mitochondrial electron transport, ubiquinol to cytochrome c / : / : / mitochondrial intermembrane space / electron transfer activity / positive regulation of apoptotic process ...
Similarity search - Function

Biological species

Equus caballus (horse)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.75 Å

Authors

De March, M. / De Zorzi, R. / Demitri, N. / Gabbiani, C. / Guerri, A. / Casini, A. / Messori, L. / Geremia, S.

Citation

Journal: J. Inorg. Biochem. / Year: 2014
Title: Nitrate as a probe of cytochrome c surface: crystallographic identification of crucial "hot spots" for protein-protein recognition.
Authors: De March, M. / Demitri, N. / De Zorzi, R. / Casini, A. / Gabbiani, C. / Guerri, A. / Messori, L. / Geremia, S.

History

Deposition	Jul 22, 2010	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 25, 2012	Provider: repository / Type: Initial release
Revision 1.1	Mar 20, 2019	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Derived calculations Category: citation / citation_author ...citation / citation_author / pdbx_distant_solvent_atoms / pdbx_struct_conn_angle / pdbx_struct_special_symmetry / pdbx_validate_close_contact / struct_conn / struct_conn_type Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.name / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_conn_type.id
Revision 1.2	Sep 6, 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 / struct_conn / struct_ncs_dom_lim / 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_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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_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_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Oct 30, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Related structure data

Related structure data	3o20C 1hrcS 1kyo 1l9j 2pcb 2pcc S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7ljx-1 1csx-d 1crc-1 1yeb-d 6c4w-d 4rsz-4 5df5-3 4rsz-2 5c0z-3 1raq-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) 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

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#36 - Dec 2002 Cytochrome c similarity (7) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (6) #177 - Sep 2014 Apoptosomes similarity (5) #111 - Mar 2009 Hydrogenase similarity (5) #137 - May 2011 Cytochrome bc1 similarity (4) #59 - Nov 2004 Photosystem II similarity (4) #22 - Oct 2001 Photosystem I similarity (1) #232 - Apr 2019 Proteins and Biominerals similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#36 - Dec 2002
Cytochrome c
similarity (7)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (6)
#177 - Sep 2014
Apoptosomes
similarity (5)
#111 - Mar 2009
Hydrogenase
similarity (5)
#137 - May 2011
Cytochrome bc1
similarity (4)
#59 - Nov 2004
Photosystem II
similarity (4)
#22 - Oct 2001
Photosystem I
similarity (1)
#232 - Apr 2019
Proteins and Biominerals
similarity (1)

Deposited unit

A: Cytochrome c

B: Cytochrome c

C: Cytochrome c

hetero molecules

38.5 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Cytochrome c

hetero molecules

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

2

B: Cytochrome c

hetero molecules

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

3

C: Cytochrome c

hetero molecules

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

Unit cell

Length a, b, c (Å)	79.695, 79.695, 89.247
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	152
Space group name H-M	P3₁21

Components on special symmetry positions

ID	Model	Components
1	1	A-111- NO3
2	1	A-208- HOH
3	1	A-452- HOH

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLY	GLY	VAL	VAL	1	A	A	1 - 11	2 - 12
2	1	GLY	GLY	VAL	VAL	1	B	B	1 - 11	2 - 12
3	1	GLY	GLY	VAL	VAL	1	C	C	1 - 11	2 - 12
1	2	GLN	GLN	GLN	GLN	3	A	A	12	13
2	2	GLN	GLN	GLN	GLN	3	B	B	12	13
3	2	GLN	GLN	GLN	GLN	3	C	C	12	13
1	3	LYS	LYS	ALA	ALA	1	A	A	13 - 15	14 - 16
2	3	LYS	LYS	ALA	ALA	1	B	B	13 - 15	14 - 16
3	3	LYS	LYS	ALA	ALA	1	C	C	13 - 15	14 - 16
1	4	GLN	GLN	GLN	GLN	3	A	A	16	17
2	4	GLN	GLN	GLN	GLN	3	B	B	16	17
3	4	GLN	GLN	GLN	GLN	3	C	C	16	17
1	5	CYS	CYS	VAL	VAL	1	A	A	17 - 20	18 - 21
2	5	CYS	CYS	VAL	VAL	1	B	B	17 - 20	18 - 21
3	5	CYS	CYS	VAL	VAL	1	C	C	17 - 20	18 - 21
1	6	GLU	GLU	LYS	LYS	3	A	A	21 - 22	22 - 23
2	6	GLU	GLU	LYS	LYS	3	B	B	21 - 22	22 - 23
3	6	GLU	GLU	LYS	LYS	3	C	C	21 - 22	22 - 23
1	7	GLY	GLY	GLY	GLY	1	A	A	23 - 24	24 - 25
2	7	GLY	GLY	GLY	GLY	1	B	B	23 - 24	24 - 25
3	7	GLY	GLY	GLY	GLY	1	C	C	23 - 24	24 - 25
1	8	LYS	LYS	LYS	LYS	3	A	A	25 - 27	26 - 28
2	8	LYS	LYS	LYS	LYS	3	B	B	25 - 27	26 - 28
3	8	LYS	LYS	LYS	LYS	3	C	C	25 - 27	26 - 28
1	9	THR	THR	ARG	ARG	1	A	A	28 - 38	29 - 39
2	9	THR	THR	ARG	ARG	1	B	B	28 - 38	29 - 39
3	9	THR	THR	ARG	ARG	1	C	C	28 - 38	29 - 39
1	10	LYS	LYS	LYS	LYS	3	A	A	39	40
2	10	LYS	LYS	LYS	LYS	3	B	B	39	40
3	10	LYS	LYS	LYS	LYS	3	C	C	39	40
1	11	THR	THR	ALA	ALA	1	A	A	40 - 51	41 - 52
2	11	THR	THR	ALA	ALA	1	B	B	40 - 51	41 - 52
3	11	THR	THR	ALA	ALA	1	C	C	40 - 51	41 - 52
1	12	ASN	ASN	LYS	LYS	3	A	A	52 - 53	53 - 54
2	12	ASN	ASN	LYS	LYS	3	B	B	52 - 53	53 - 54
3	12	ASN	ASN	LYS	LYS	3	C	C	52 - 53	53 - 54
1	13	ASN	ASN	TRP	TRP	1	A	A	54 - 59	55 - 60
2	13	ASN	ASN	TRP	TRP	1	B	B	54 - 59	55 - 60
3	13	ASN	ASN	TRP	TRP	1	C	C	54 - 59	55 - 60
1	14	LYS	LYS	GLU	GLU	3	A	A	60 - 62	61 - 63
2	14	LYS	LYS	GLU	GLU	3	B	B	60 - 62	61 - 63
3	14	LYS	LYS	GLU	GLU	3	C	C	60 - 62	61 - 63
1	15	THR	THR	PRO	PRO	1	A	A	63 - 71	64 - 72
2	15	THR	THR	PRO	PRO	1	B	B	63 - 71	64 - 72
3	15	THR	THR	PRO	PRO	1	C	C	63 - 71	64 - 72
1	16	LYS	LYS	LYS	LYS	3	A	A	72 - 73	73 - 74
2	16	LYS	LYS	LYS	LYS	3	B	B	72 - 73	73 - 74
3	16	LYS	LYS	LYS	LYS	3	C	C	72 - 73	73 - 74
1	17	TYR	TYR	THR	THR	1	A	A	74 - 78	75 - 79
2	17	TYR	TYR	THR	THR	1	B	B	74 - 78	75 - 79
3	17	TYR	TYR	THR	THR	1	C	C	74 - 78	75 - 79
1	18	LYS	LYS	LYS	LYS	3	A	A	79	80
2	18	LYS	LYS	LYS	LYS	3	B	B	79	80
3	18	LYS	LYS	LYS	LYS	3	C	C	79	80
1	19	MET	MET	ILE	ILE	1	A	A	80 - 85	81 - 86
2	19	MET	MET	ILE	ILE	1	B	B	80 - 85	81 - 86
3	19	MET	MET	ILE	ILE	1	C	C	80 - 85	81 - 86
1	20	LYS	LYS	LYS	LYS	3	A	A	86	87
2	20	LYS	LYS	LYS	LYS	3	B	B	86	87
3	20	LYS	LYS	LYS	LYS	3	C	C	86	87
1	21	LYS	LYS	LYS	LYS	1	A	A	87	88
2	21	LYS	LYS	LYS	LYS	1	B	B	87	88
3	21	LYS	LYS	LYS	LYS	1	C	C	87	88
1	22	LYS	LYS	LYS	LYS	3	A	A	88	89
2	22	LYS	LYS	LYS	LYS	3	B	B	88	89
3	22	LYS	LYS	LYS	LYS	3	C	C	88	89
1	23	THR	THR	LEU	LEU	1	A	A	89 - 98	90 - 99
2	23	THR	THR	LEU	LEU	1	B	B	89 - 98	90 - 99
3	23	THR	THR	LEU	LEU	1	C	C	89 - 98	90 - 99
1	24	LYS	LYS	LYS	LYS	3	A	A	99 - 100	100 - 101
2	24	LYS	LYS	LYS	LYS	3	B	B	99 - 100	100 - 101
3	24	LYS	LYS	LYS	LYS	3	C	C	99 - 100	100 - 101
1	25	ALA	ALA	ASN	ASN	1	A	A	101 - 103	102 - 104
2	25	ALA	ALA	ASN	ASN	1	B	B	101 - 103	102 - 104
3	25	ALA	ALA	ASN	ASN	1	C	C	101 - 103	102 - 104

NCS ensembles :

#1: Protein	Cytochrome c Mass: 11751.635 Da / Num. of mol.: 3 / Source method: isolated from a natural source / Source: (natural) Equus caballus (horse) / Organ: Heart / References: UniProt: P00004
#2: Chemical	ChemComp-HEC / HEME C Mass: 618.503 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃₄H₃₄FeN₄O₄
#3: Chemical	... ChemComp-NO3 / NITRATE ION Mass: 62.005 Da / Num. of mol.: 22 / Source method: obtained synthetically / Formula: NO₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 507 / 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: 2.32 Å³/Da / Density % sol: 47 %
Crystal grow	Temperature: 300 K / Method: vapor diffusion, hanging drop / pH: 7.4 Details: High concentration of NaNO3 and 10% Ditionite in the wells, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 300K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SEALED TUBE / Type: OXFORD DIFFRACTION ENHANCE ULTRA / Wavelength: 1.5418 Å
Detector	Type: OXFORD ONYX CCD / Detector: CCD / Date: Mar 15, 2008
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 1.75→69.01 Å / Num. obs: 31828 / % possible obs: 95.3 % / Redundancy: 2.9 % / R_merge(I) obs: 0.116 / Net I/σ(I): 9
Reflection shell	Resolution: 1.75→1.81 Å / % possible obs: 95.1 % / Redundancy: 2.9 % / R_merge(I) obs: 0.43 / Mean I/σ(I) obs: 2.5 / % possible all: 95.1

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Processing

Software

Name	Version	Classification
AMoRE		phasing
REFMAC	5	refinement
MOSFLM		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1HRC

1hrc

Resolution: 1.75→69.01 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.916 / SU B: 2.74 / SU ML: 0.09 / Cross valid method: THROUGHOUT / ESU R: 0.136 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24761	1697	5.1 %	RANDOM
R_work	0.18558	-	-	-
obs	0.18863	31828	99.94 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 17.894 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.3 Å²	-0.15 Å²	0 Å²
2-	-	-0.3 Å²	0 Å²
3-	-	-	0.45 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→69.01 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2478	0	217	507	3202

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.021	0.022	2754
X-RAY DIFFRACTION	r_angle_refined_deg	1.742	2.143	3684
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.159	5	309
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.338	25.294	102
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.05	15	513
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	25.189	15	6
X-RAY DIFFRACTION	r_chiral_restr	0.109	0.2	351
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.02	2050
X-RAY DIFFRACTION	r_nbd_refined	0.197	0.2	1490
X-RAY DIFFRACTION	r_nbtor_refined	0.301	0.2	1800
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.16	0.2	369
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.271	0.2	155
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.227	0.2	62
X-RAY DIFFRACTION	r_mcbond_it	1.104	1.5	1659
X-RAY DIFFRACTION	r_mcangle_it	1.6	2	2472
X-RAY DIFFRACTION	r_scbond_it	2.591	3	1289
X-RAY DIFFRACTION	r_scangle_it	3.975	4.5	1206

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	85	tight positional	0.06	0.05
1	2	B	85	tight positional	0.05	0.05
1	3	C	85	tight positional	0.05	0.05
2	1	A	4	tight positional	0.01	0.05
2	2	B	4	tight positional	0.03	0.05
2	3	C	4	tight positional	0.03	0.05
3	1	A	20	tight positional	0.04	0.05
3	2	B	20	tight positional	0.03	0.05
3	3	C	20	tight positional	0.03	0.05
4	1	A	4	tight positional	0.03	0.05
4	2	B	4	tight positional	0.02	0.05
4	3	C	4	tight positional	0.02	0.05
5	1	A	30	tight positional	0.04	0.05
5	2	B	30	tight positional	0.04	0.05
5	3	C	30	tight positional	0.05	0.05
6	1	A	8	tight positional	0.04	0.05
6	2	B	8	tight positional	0.02	0.05
6	3	C	8	tight positional	0.03	0.05
7	1	A	8	tight positional	0.04	0.05
7	2	B	8	tight positional	0.02	0.05
7	3	C	8	tight positional	0.03	0.05
8	1	A	12	tight positional	0.07	0.05
8	2	B	12	tight positional	0.07	0.05
8	3	C	12	tight positional	0.05	0.05
9	1	A	82	tight positional	0.05	0.05
9	2	B	82	tight positional	0.05	0.05
9	3	C	82	tight positional	0.06	0.05
10	1	A	4	tight positional	0.01	0.05
10	2	B	4	tight positional	0.01	0.05
10	3	C	4	tight positional	0.02	0.05
11	1	A	86	tight positional	0.05	0.05
11	2	B	86	tight positional	0.05	0.05
11	3	C	86	tight positional	0.05	0.05
12	1	A	8	tight positional	0.05	0.05
12	2	B	8	tight positional	0.03	0.05
12	3	C	8	tight positional	0.05	0.05
13	1	A	50	tight positional	0.04	0.05
13	2	B	50	tight positional	0.03	0.05
13	3	C	50	tight positional	0.04	0.05
14	1	A	12	tight positional	0.02	0.05
14	2	B	12	tight positional	0.04	0.05
14	3	C	12	tight positional	0.04	0.05
15	1	A	76	tight positional	0.04	0.05
15	2	B	76	tight positional	0.04	0.05
15	3	C	76	tight positional	0.04	0.05
16	1	A	8	tight positional	0.04	0.05
16	2	B	8	tight positional	0.03	0.05
16	3	C	8	tight positional	0.04	0.05
17	1	A	38	tight positional	0.04	0.05
17	2	B	38	tight positional	0.04	0.05
17	3	C	38	tight positional	0.05	0.05
18	1	A	4	tight positional	0.01	0.05
18	2	B	4	tight positional	0.01	0.05
18	3	C	4	tight positional	0	0.05
19	1	A	44	tight positional	0.04	0.05
19	2	B	44	tight positional	0.04	0.05
19	3	C	44	tight positional	0.04	0.05
20	1	A	4	tight positional	0.02	0.05
20	2	B	4	tight positional	0.01	0.05
20	3	C	4	tight positional	0.01	0.05
21	1	A	9	tight positional	0.04	0.05
21	2	B	9	tight positional	0.03	0.05
21	3	C	9	tight positional	0.03	0.05
22	1	A	4	tight positional	0.01	0.05
22	2	B	4	tight positional	0.01	0.05
22	3	C	4	tight positional	0.01	0.05
23	1	A	85	tight positional	0.05	0.05
23	2	B	85	tight positional	0.04	0.05
23	3	C	85	tight positional	0.05	0.05
24	1	A	8	tight positional	0.03	0.05
24	2	B	8	tight positional	0.02	0.05
24	3	C	8	tight positional	0.03	0.05
25	1	A	20	tight positional	0.05	0.05
25	2	B	20	tight positional	0.04	0.05
25	3	C	20	tight positional	0.05	0.05
2	1	A	5	loose positional	1.21	5
2	2	B	5	loose positional	0.9	5
2	3	C	5	loose positional	2.08	5
4	1	A	5	loose positional	0.43	5
4	2	B	5	loose positional	0.81	5
4	3	C	5	loose positional	0.97	5
6	1	A	10	loose positional	1.38	5
6	2	B	10	loose positional	1.06	5
6	3	C	10	loose positional	1.02	5
8	1	A	16	loose positional	0.52	5
8	2	B	16	loose positional	0.39	5
8	3	C	16	loose positional	0.33	5
10	1	A	5	loose positional	0.23	5
10	2	B	5	loose positional	0.38	5
10	3	C	5	loose positional	0.17	5
12	1	A	9	loose positional	1.35	5
12	2	B	9	loose positional	0.66	5
12	3	C	9	loose positional	0.71	5
14	1	A	15	loose positional	1.03	5
14	2	B	15	loose positional	0.8	5
14	3	C	15	loose positional	1.33	5
16	1	A	10	loose positional	0.29	5
16	2	B	10	loose positional	0.28	5
16	3	C	10	loose positional	0.37	5
18	1	A	5	loose positional	0.12	5
18	2	B	5	loose positional	0.26	5
18	3	C	5	loose positional	0.19	5
20	1	A	5	loose positional	1.22	5
20	2	B	5	loose positional	1.05	5
20	3	C	5	loose positional	2.26	5
22	1	A	5	loose positional	1.16	5
22	2	B	5	loose positional	0.39	5
22	3	C	5	loose positional	1.11	5
24	1	A	10	loose positional	0.61	5
24	2	B	10	loose positional	0.46	5
24	3	C	10	loose positional	0.33	5
1	1	A	85	tight thermal	0.31	0.5
1	2	B	85	tight thermal	0.3	0.5
1	3	C	85	tight thermal	0.33	0.5
2	1	A	4	tight thermal	0.18	0.5
2	2	B	4	tight thermal	0.33	0.5
2	3	C	4	tight thermal	0.4	0.5
3	1	A	20	tight thermal	0.42	0.5
3	2	B	20	tight thermal	0.29	0.5
3	3	C	20	tight thermal	0.33	0.5
4	1	A	4	tight thermal	0.56	0.5
4	2	B	4	tight thermal	0.36	0.5
4	3	C	4	tight thermal	0.33	0.5
5	1	A	30	tight thermal	0.34	0.5
5	2	B	30	tight thermal	0.32	0.5
5	3	C	30	tight thermal	0.33	0.5
6	1	A	8	tight thermal	0.59	0.5
6	2	B	8	tight thermal	0.27	0.5
6	3	C	8	tight thermal	0.4	0.5
7	1	A	8	tight thermal	0.37	0.5
7	2	B	8	tight thermal	0.28	0.5
7	3	C	8	tight thermal	0.37	0.5
8	1	A	12	tight thermal	0.39	0.5
8	2	B	12	tight thermal	0.39	0.5
8	3	C	12	tight thermal	0.41	0.5
9	1	A	82	tight thermal	0.31	0.5
9	2	B	82	tight thermal	0.33	0.5
9	3	C	82	tight thermal	0.28	0.5
10	1	A	4	tight thermal	0.19	0.5
10	2	B	4	tight thermal	0.15	0.5
10	3	C	4	tight thermal	0.15	0.5
11	1	A	86	tight thermal	0.26	0.5
11	2	B	86	tight thermal	0.29	0.5
11	3	C	86	tight thermal	0.28	0.5
12	1	A	8	tight thermal	0.21	0.5
12	2	B	8	tight thermal	0.16	0.5
12	3	C	8	tight thermal	0.32	0.5
13	1	A	50	tight thermal	0.22	0.5
13	2	B	50	tight thermal	0.19	0.5
13	3	C	50	tight thermal	0.21	0.5
14	1	A	12	tight thermal	0.38	0.5
14	2	B	12	tight thermal	0.29	0.5
14	3	C	12	tight thermal	0.2	0.5
15	1	A	76	tight thermal	0.27	0.5
15	2	B	76	tight thermal	0.28	0.5
15	3	C	76	tight thermal	0.31	0.5
16	1	A	8	tight thermal	0.3	0.5
16	2	B	8	tight thermal	0.24	0.5
16	3	C	8	tight thermal	0.25	0.5
17	1	A	38	tight thermal	0.24	0.5
17	2	B	38	tight thermal	0.24	0.5
17	3	C	38	tight thermal	0.3	0.5
18	1	A	4	tight thermal	0.21	0.5
18	2	B	4	tight thermal	0.28	0.5
18	3	C	4	tight thermal	0.15	0.5
19	1	A	44	tight thermal	0.31	0.5
19	2	B	44	tight thermal	0.31	0.5
19	3	C	44	tight thermal	0.3	0.5
20	1	A	4	tight thermal	0.18	0.5
20	2	B	4	tight thermal	0.15	0.5
20	3	C	4	tight thermal	0.27	0.5
21	1	A	9	tight thermal	0.3	0.5
21	2	B	9	tight thermal	0.18	0.5
21	3	C	9	tight thermal	0.24	0.5
22	1	A	4	tight thermal	0.17	0.5
22	2	B	4	tight thermal	0.46	0.5
22	3	C	4	tight thermal	0.33	0.5
23	1	A	85	tight thermal	0.32	0.5
23	2	B	85	tight thermal	0.28	0.5
23	3	C	85	tight thermal	0.35	0.5
24	1	A	8	tight thermal	0.23	0.5
24	2	B	8	tight thermal	0.24	0.5
24	3	C	8	tight thermal	0.42	0.5
25	1	A	20	tight thermal	0.3	0.5
25	2	B	20	tight thermal	0.28	0.5
25	3	C	20	tight thermal	0.35	0.5
2	1	A	5	loose thermal	2.13	10
2	2	B	5	loose thermal	0.71	10
2	3	C	5	loose thermal	2.25	10
4	1	A	5	loose thermal	3.42	10
4	2	B	5	loose thermal	1.44	10
4	3	C	5	loose thermal	2.64	10
6	1	A	10	loose thermal	3.21	10
6	2	B	10	loose thermal	2.03	10
6	3	C	10	loose thermal	2.86	10
8	1	A	16	loose thermal	2.71	10
8	2	B	16	loose thermal	2	10
8	3	C	16	loose thermal	1.7	10
10	1	A	5	loose thermal	2.12	10
10	2	B	5	loose thermal	2.81	10
10	3	C	5	loose thermal	0.92	10
12	1	A	9	loose thermal	1.74	10
12	2	B	9	loose thermal	1.65	10
12	3	C	9	loose thermal	2.34	10
14	1	A	15	loose thermal	2.56	10
14	2	B	15	loose thermal	2.61	10
14	3	C	15	loose thermal	1.67	10
16	1	A	10	loose thermal	1.26	10
16	2	B	10	loose thermal	0.91	10
16	3	C	10	loose thermal	1.77	10
18	1	A	5	loose thermal	1.36	10
18	2	B	5	loose thermal	0.53	10
18	3	C	5	loose thermal	1.35	10
20	1	A	5	loose thermal	2.93	10
20	2	B	5	loose thermal	2.77	10
20	3	C	5	loose thermal	1.84	10
22	1	A	5	loose thermal	1.97	10
22	2	B	5	loose thermal	3.54	10
22	3	C	5	loose thermal	1.83	10
24	1	A	10	loose thermal	2.29	10
24	2	B	10	loose thermal	2.92	10
24	3	C	10	loose thermal	1.34	10

LS refinement shell

Resolution: 1.75→1.796 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.384	111	-
R_work	0.264	2314	-
obs	-	-	99.59 %

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