PDB-3a17: Crystal Structure of Aldoxime Dehydratase (OxdRE) in Complex with...

ID or keywords:

Entry

Database: PDB / ID: 3a17

Title

Crystal Structure of Aldoxime Dehydratase (OxdRE) in Complex with Butyraldoxime (Co-crystal)

Components

Aldoxime dehydratase

Keywords

LYASE /

beta barrel /

heme protein

Function / homology

aliphatic aldoxime dehydratase / Haem-containing dehydratase / Haem-containing dehydratase /

lyase activity /

metal ion binding / (1Z)-butanal oxime / PROTOPORPHYRIN IX CONTAINING FE /

Aliphatic aldoxime dehydratase

Function and homology information

Biological species

Rhodococcus erythropolis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.5 Å

Authors

Sawai, H. / Sugimoto, H. / Kato, Y. / Asano, Y. / Shiro, Y. / Aono, S.

Citation

Journal: J.Biol.Chem. / Year: 2009
Title: X-ray crystal structure of michaelis complex of aldoxime dehydratase
Authors: Sawai, H. / Sugimoto, H. / Kato, Y. / Asano, Y. / Shiro, Y. / Aono, S.

History

Deposition	Mar 26, 2009	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Sep 8, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Oct 11, 2017	Group: Refinement description / Category: software
Revision 1.3	Nov 1, 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.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_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/a1/3a17 ftp://data.pdbj.org/pub/pdb/validation_reports/a1/3a17	HTTPS FTP

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Related structure data

Related structure data	3a15SC 3a16C 3a18C S: Starting model for refinement C: citing same article (ref.)
Similar structure data	3a16-2 3a18-1 6eow-1 3a15-2 3u8z-2 3a16-1 6n0y-3 3ela-d 1dbt-d 2qcj-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) 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

3a15SC

3a16C

3a18C

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Aldoxime dehydratase

B: Aldoxime dehydratase

C: Aldoxime dehydratase

D: Aldoxime dehydratase

E: Aldoxime dehydratase

F: Aldoxime dehydratase

G: Aldoxime dehydratase

H: Aldoxime dehydratase

hetero molecules

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

1

A: Aldoxime dehydratase

B: Aldoxime dehydratase

hetero molecules

defined by author&software
85.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Aldoxime dehydratase

D: Aldoxime dehydratase

hetero molecules

defined by author&software
85.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: Aldoxime dehydratase

F: Aldoxime dehydratase

hetero molecules

defined by author&software
85.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

G: Aldoxime dehydratase

H: Aldoxime dehydratase

hetero molecules

defined by author&software
85.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	80.052, 103.931, 114.189
Angle α, β, γ (deg.)	76.500, 89.460, 87.550
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-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	1	ILE	ILE	GLY	GLY	2	A	A	5 - 340	25 - 360
2	1	1	ILE	ILE	GLY	GLY	2	C	C	5 - 340	25 - 360
3	1	1	ILE	ILE	GLY	GLY	2	E	E	5 - 340	25 - 360
4	1	1	ILE	ILE	GLY	GLY	2	G	G	5 - 340	25 - 360
1	2	1	HEM	HEM	BXO	BXO	1	A	I - J	354 - 355
2	2	1	HEM	HEM	BXO	BXO	1	C	M - N	354 - 355
3	2	1	HEM	HEM	BXO	BXO	1	E	Q - R	354 - 355
4	2	1	HEM	HEM	BXO	BXO	1	G	U - V	354 - 355
1	1	2	ILE	ILE	GLY	GLY	2	B	B	5 - 340	25 - 360
2	1	2	ILE	ILE	GLY	GLY	2	D	D	5 - 340	25 - 360
3	1	2	ILE	ILE	GLY	GLY	2	F	F	5 - 340	25 - 360
4	1	2	ILE	ILE	GLY	GLY	2	H	H	5 - 340	25 - 360
1	2	2	HEM	HEM	BXO	BXO	1	B	K - L	354 - 355
2	2	2	HEM	HEM	BXO	BXO	1	D	O - P	354 - 355
3	2	2	HEM	HEM	BXO	BXO	1	F	S - T	354 - 355
4	2	2	HEM	HEM	BXO	BXO	1	H	W - X	354 - 355
1	1	3	ILE	ILE	GLY	GLY	2	C	C	5 - 340	25 - 360
2	1	3	ILE	ILE	GLY	GLY	2	A	A	5 - 340	25 - 360
3	1	3	ILE	ILE	GLY	GLY	2	E	E	5 - 340	25 - 360
4	1	3	ILE	ILE	GLY	GLY	2	G	G	5 - 340	25 - 360
1	2	3	HEM	HEM	BXO	BXO	1	C	M - N	354 - 355
2	2	3	HEM	HEM	BXO	BXO	1	A	I - J	354 - 355
3	2	3	HEM	HEM	BXO	BXO	1	E	Q - R	354 - 355
4	2	3	HEM	HEM	BXO	BXO	1	G	U - V	354 - 355
1	1	4	ILE	ILE	GLY	GLY	2	D	D	5 - 340	25 - 360
2	1	4	ILE	ILE	GLY	GLY	2	B	B	5 - 340	25 - 360
3	1	4	ILE	ILE	GLY	GLY	2	F	F	5 - 340	25 - 360
4	1	4	ILE	ILE	GLY	GLY	2	H	H	5 - 340	25 - 360
1	2	4	HEM	HEM	BXO	BXO	1	D	O - P	354 - 355
2	2	4	HEM	HEM	BXO	BXO	1	B	K - L	354 - 355
3	2	4	HEM	HEM	BXO	BXO	1	F	S - T	354 - 355
4	2	4	HEM	HEM	BXO	BXO	1	H	W - X	354 - 355
1	1	5	ILE	ILE	GLY	GLY	2	E	E	5 - 340	25 - 360
2	1	5	ILE	ILE	GLY	GLY	2	A	A	5 - 340	25 - 360
3	1	5	ILE	ILE	GLY	GLY	2	C	C	5 - 340	25 - 360
4	1	5	ILE	ILE	GLY	GLY	2	G	G	5 - 340	25 - 360
1	2	5	HEM	HEM	BXO	BXO	1	E	Q - R	354 - 355
2	2	5	HEM	HEM	BXO	BXO	1	A	I - J	354 - 355
3	2	5	HEM	HEM	BXO	BXO	1	C	M - N	354 - 355
4	2	5	HEM	HEM	BXO	BXO	1	G	U - V	354 - 355
1	1	6	ILE	ILE	GLY	GLY	2	F	F	5 - 340	25 - 360
2	1	6	ILE	ILE	GLY	GLY	2	B	B	5 - 340	25 - 360
3	1	6	ILE	ILE	GLY	GLY	2	D	D	5 - 340	25 - 360
4	1	6	ILE	ILE	GLY	GLY	2	H	H	5 - 340	25 - 360
1	2	6	HEM	HEM	BXO	BXO	1	F	S - T	354 - 355
2	2	6	HEM	HEM	BXO	BXO	1	B	K - L	354 - 355
3	2	6	HEM	HEM	BXO	BXO	1	D	O - P	354 - 355
4	2	6	HEM	HEM	BXO	BXO	1	H	W - X	354 - 355
1	1	7	ILE	ILE	GLY	GLY	2	G	G	5 - 340	25 - 360
2	1	7	ILE	ILE	GLY	GLY	2	A	A	5 - 340	25 - 360
3	1	7	ILE	ILE	GLY	GLY	2	C	C	5 - 340	25 - 360
4	1	7	ILE	ILE	GLY	GLY	2	E	E	5 - 340	25 - 360
1	2	7	HEM	HEM	BXO	BXO	1	G	U - V	354 - 355
2	2	7	HEM	HEM	BXO	BXO	1	A	I - J	354 - 355
3	2	7	HEM	HEM	BXO	BXO	1	C	M - N	354 - 355
4	2	7	HEM	HEM	BXO	BXO	1	E	Q - R	354 - 355
1	1	8	ILE	ILE	GLY	GLY	2	H	H	5 - 340	25 - 360
2	1	8	ILE	ILE	GLY	GLY	2	B	B	5 - 340	25 - 360
3	1	8	ILE	ILE	GLY	GLY	2	D	D	5 - 340	25 - 360
4	1	8	ILE	ILE	GLY	GLY	2	F	F	5 - 340	25 - 360
1	2	8	HEM	HEM	BXO	BXO	1	H	W - X	354 - 355
2	2	8	HEM	HEM	BXO	BXO	1	B	K - L	354 - 355
3	2	8	HEM	HEM	BXO	BXO	1	D	O - P	354 - 355
4	2	8	HEM	HEM	BXO	BXO	1	F	S - T	354 - 355

NCS ensembles :

ID
1
2
3
4
5
6
7
8

#1: Protein	Aldoxime dehydratase / OxdRE Mass: 42082.625 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhodococcus erythropolis (bacteria) / Gene: oxd / Plasmid: pET-15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q76K71, EC: 4.99.1.5
#2: Chemical	ChemComp-HEM / PROTOPORPHYRIN IX CONTAINING FE / HEME / Heme B Mass: 616.487 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃₄H₃₂FeN₄O₄
#3: Chemical	ChemComp-BXO / (1Z)-butanal oxime / n-Butyraldoxime Mass: 87.120 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₄H₉NO
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 619 / 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: 2.74 Å³/Da / Density % sol: 55.13 % / Mosaicity: 1.427 °
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 17% (W/V) PEG 2000MME, 0.1M Trizma/HCl, 0.2M calcium acetate, 2%(V/V) butyraldoxime, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 90 K
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL44B2 / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Jun 30, 2008
Radiation	Monochromator: Si 111 DOUBLE CRYSTAL MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.5→20 Å / Num. obs: 114706 / % possible obs: 90.8 % / Observed criterion σ(I): -3 / Redundancy: 1.9 % / R_merge(I) obs: 0.079 / Χ²: 0.912 / Net I/σ(I): 8.839
Reflection shell	Resolution: 2.5→2.59 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.293 / Mean I/σ(I) obs: 2.046 / Num. unique all: 10470 / Χ²: 0.563 / % possible all: 83.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
MOLREP		phasing
REFMAC	refmac_5.2.0019	refinement
PDB_EXTRACT	3.006	data extraction
SPACE		data collection
HKL-2000		data reduction
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3A15

3a15

Resolution: 2.5→19.9 Å / Cor.coef. F_o:F_c: 0.928 / Cor.coef. F_o:F_c free: 0.906 / WR_factor R_free: 0.243 / WR_factor R_work: 0.213 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 18.664 / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.769 / ESU R Free: 0.299 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.243	5656	5 %	RANDOM
R_work	0.211	-	-	-
obs	0.213	112560	91.17 %	-

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 max: 68.5 Å² / B_iso mean: 29.332 Å² / B_iso min: 5 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.31 Å²	0.16 Å²	1.58 Å²
2-	-	3.9 Å²	-0.09 Å²
3-	-	-	-0.59 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→19.9 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22645	0	392	619	23656

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.021	23719
X-RAY DIFFRACTION	r_angle_refined_deg	1.139	1.975	32348
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.79	5	2841
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.709	23.299	1246
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.418	15	3546
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.065	15	215
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	3294
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	19021
X-RAY DIFFRACTION	r_nbd_refined	0.191	0.2	10991
X-RAY DIFFRACTION	r_nbtor_refined	0.296	0.2	16064
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.129	0.2	1333
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.188	0.2	87
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.153	0.2	14
X-RAY DIFFRACTION	r_mcbond_it	0.457	1.5	14519
X-RAY DIFFRACTION	r_mcangle_it	0.796	2	22656
X-RAY DIFFRACTION	r_scbond_it	0.855	3	10702
X-RAY DIFFRACTION	r_scangle_it	1.354	4.5	9673

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	1391	TIGHT POSITIONAL	0.01	0.05
1	2	C	1391	TIGHT POSITIONAL	0.01	0.05
1	3	E	1391	TIGHT POSITIONAL	0.01	0.05
1	4	G	1391	TIGHT POSITIONAL	0.01	0.05
1	1	A	1331	MEDIUM POSITIONAL	0.21	0.5
1	2	C	1331	MEDIUM POSITIONAL	0.21	0.5
1	3	E	1331	MEDIUM POSITIONAL	0.28	0.5
1	4	G	1331	MEDIUM POSITIONAL	0.21	0.5
1	1	A	1391	TIGHT THERMAL	0.01	0.5
1	2	C	1391	TIGHT THERMAL	0.01	0.5
1	3	E	1391	TIGHT THERMAL	0.01	0.5
1	4	G	1391	TIGHT THERMAL	0.01	0.5
1	1	A	1331	MEDIUM THERMAL	0.13	2
1	2	C	1331	MEDIUM THERMAL	0.13	2
1	3	E	1331	MEDIUM THERMAL	0.12	2
1	4	G	1331	MEDIUM THERMAL	0.13	2
2	1	B	1393	TIGHT POSITIONAL	0.01	0.05
2	2	D	1393	TIGHT POSITIONAL	0.01	0.05
2	3	F	1393	TIGHT POSITIONAL	0.01	0.05
2	4	H	1393	TIGHT POSITIONAL	0.01	0.05
2	1	B	1345	MEDIUM POSITIONAL	0.24	0.5
2	2	D	1345	MEDIUM POSITIONAL	0.2	0.5
2	3	F	1345	MEDIUM POSITIONAL	0.2	0.5
2	4	H	1345	MEDIUM POSITIONAL	0.18	0.5
2	1	B	1393	TIGHT THERMAL	0.01	0.5
2	2	D	1393	TIGHT THERMAL	0.01	0.5
2	3	F	1393	TIGHT THERMAL	0.01	0.5
2	4	H	1393	TIGHT THERMAL	0.01	0.5
2	1	B	1345	MEDIUM THERMAL	0.12	2
2	2	D	1345	MEDIUM THERMAL	0.12	2
2	3	F	1345	MEDIUM THERMAL	0.12	2
2	4	H	1345	MEDIUM THERMAL	0.12	2
3	1	C	1391	TIGHT POSITIONAL	0.01	0.05
3	2	A	1391	TIGHT POSITIONAL	0.01	0.05
3	3	E	1391	TIGHT POSITIONAL	0.01	0.05
3	4	G	1391	TIGHT POSITIONAL	0.01	0.05
3	1	C	1331	MEDIUM POSITIONAL	0.21	0.5
3	2	A	1331	MEDIUM POSITIONAL	0.21	0.5
3	3	E	1331	MEDIUM POSITIONAL	0.28	0.5
3	4	G	1331	MEDIUM POSITIONAL	0.21	0.5
3	1	C	1391	TIGHT THERMAL	0.01	0.5
3	2	A	1391	TIGHT THERMAL	0.01	0.5
3	3	E	1391	TIGHT THERMAL	0.01	0.5
3	4	G	1391	TIGHT THERMAL	0.01	0.5
3	1	C	1331	MEDIUM THERMAL	0.13	2
3	2	A	1331	MEDIUM THERMAL	0.13	2
3	3	E	1331	MEDIUM THERMAL	0.12	2
3	4	G	1331	MEDIUM THERMAL	0.13	2
4	1	D	1393	TIGHT POSITIONAL	0.01	0.05
4	2	B	1393	TIGHT POSITIONAL	0.01	0.05
4	3	F	1393	TIGHT POSITIONAL	0.01	0.05
4	4	H	1393	TIGHT POSITIONAL	0.01	0.05
4	1	D	1345	MEDIUM POSITIONAL	0.2	0.5
4	2	B	1345	MEDIUM POSITIONAL	0.24	0.5
4	3	F	1345	MEDIUM POSITIONAL	0.2	0.5
4	4	H	1345	MEDIUM POSITIONAL	0.18	0.5
4	1	D	1393	TIGHT THERMAL	0.01	0.5
4	2	B	1393	TIGHT THERMAL	0.01	0.5
4	3	F	1393	TIGHT THERMAL	0.01	0.5
4	4	H	1393	TIGHT THERMAL	0.01	0.5
4	1	D	1345	MEDIUM THERMAL	0.12	2
4	2	B	1345	MEDIUM THERMAL	0.12	2
4	3	F	1345	MEDIUM THERMAL	0.12	2
4	4	H	1345	MEDIUM THERMAL	0.12	2
5	1	E	1391	TIGHT POSITIONAL	0.01	0.05
5	2	A	1391	TIGHT POSITIONAL	0.01	0.05
5	3	C	1391	TIGHT POSITIONAL	0.01	0.05
5	4	G	1391	TIGHT POSITIONAL	0.01	0.05
5	1	E	1331	MEDIUM POSITIONAL	0.28	0.5
5	2	A	1331	MEDIUM POSITIONAL	0.21	0.5
5	3	C	1331	MEDIUM POSITIONAL	0.21	0.5
5	4	G	1331	MEDIUM POSITIONAL	0.21	0.5
5	1	E	1391	TIGHT THERMAL	0.01	0.5
5	2	A	1391	TIGHT THERMAL	0.01	0.5
5	3	C	1391	TIGHT THERMAL	0.01	0.5
5	4	G	1391	TIGHT THERMAL	0.01	0.5
5	1	E	1331	MEDIUM THERMAL	0.12	2
5	2	A	1331	MEDIUM THERMAL	0.13	2
5	3	C	1331	MEDIUM THERMAL	0.13	2
5	4	G	1331	MEDIUM THERMAL	0.13	2
6	1	F	1393	TIGHT POSITIONAL	0.01	0.05
6	2	B	1393	TIGHT POSITIONAL	0.01	0.05
6	3	D	1393	TIGHT POSITIONAL	0.01	0.05
6	4	H	1393	TIGHT POSITIONAL	0.01	0.05
6	1	F	1345	MEDIUM POSITIONAL	0.2	0.5
6	2	B	1345	MEDIUM POSITIONAL	0.24	0.5
6	3	D	1345	MEDIUM POSITIONAL	0.2	0.5
6	4	H	1345	MEDIUM POSITIONAL	0.18	0.5
6	1	F	1393	TIGHT THERMAL	0.01	0.5
6	2	B	1393	TIGHT THERMAL	0.01	0.5
6	3	D	1393	TIGHT THERMAL	0.01	0.5
6	4	H	1393	TIGHT THERMAL	0.01	0.5
6	1	F	1345	MEDIUM THERMAL	0.12	2
6	2	B	1345	MEDIUM THERMAL	0.12	2
6	3	D	1345	MEDIUM THERMAL	0.12	2
6	4	H	1345	MEDIUM THERMAL	0.12	2
7	1	G	1391	TIGHT POSITIONAL	0.01	0.05
7	2	A	1391	TIGHT POSITIONAL	0.01	0.05
7	3	C	1391	TIGHT POSITIONAL	0.01	0.05
7	4	E	1391	TIGHT POSITIONAL	0.01	0.05
7	1	G	1331	MEDIUM POSITIONAL	0.21	0.5
7	2	A	1331	MEDIUM POSITIONAL	0.21	0.5
7	3	C	1331	MEDIUM POSITIONAL	0.21	0.5
7	4	E	1331	MEDIUM POSITIONAL	0.28	0.5
7	1	G	1391	TIGHT THERMAL	0.01	0.5
7	2	A	1391	TIGHT THERMAL	0.01	0.5
7	3	C	1391	TIGHT THERMAL	0.01	0.5
7	4	E	1391	TIGHT THERMAL	0.01	0.5
7	1	G	1331	MEDIUM THERMAL	0.13	2
7	2	A	1331	MEDIUM THERMAL	0.13	2
7	3	C	1331	MEDIUM THERMAL	0.13	2
7	4	E	1331	MEDIUM THERMAL	0.12	2
8	1	H	1393	TIGHT POSITIONAL	0.01	0.05
8	2	B	1393	TIGHT POSITIONAL	0.01	0.05
8	3	D	1393	TIGHT POSITIONAL	0.01	0.05
8	4	F	1393	TIGHT POSITIONAL	0.01	0.05
8	1	H	1345	MEDIUM POSITIONAL	0.18	0.5
8	2	B	1345	MEDIUM POSITIONAL	0.24	0.5
8	3	D	1345	MEDIUM POSITIONAL	0.2	0.5
8	4	F	1345	MEDIUM POSITIONAL	0.2	0.5
8	1	H	1393	TIGHT THERMAL	0.01	0.5
8	2	B	1393	TIGHT THERMAL	0.01	0.5
8	3	D	1393	TIGHT THERMAL	0.01	0.5
8	4	F	1393	TIGHT THERMAL	0.01	0.5
8	1	H	1345	MEDIUM THERMAL	0.12	2
8	2	B	1345	MEDIUM THERMAL	0.12	2
8	3	D	1345	MEDIUM THERMAL	0.12	2
8	4	F	1345	MEDIUM THERMAL	0.12	2

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
2.5-2.564	0.353	387	0.289	7145	9031	83.402
2.564-2.633	0.292	376	0.27	6881	8726	83.165
2.633-2.708	0.329	333	0.259	6790	8560	83.213
2.708-2.79	0.276	384	0.246	6600	8365	83.491
2.79-2.879	0.288	340	0.24	6431	8037	84.248
2.879-2.978	0.278	343	0.235	6381	7805	86.15
2.978-3.088	0.302	326	0.249	6366	7545	88.694
3.088-3.211	0.278	312	0.236	6356	7232	92.201
3.211-3.35	0.24	355	0.216	6355	6988	96.022
3.35-3.508	0.226	334	0.208	6119	6639	97.198
3.508-3.692	0.228	293	0.195	5932	6354	97.97
3.692-3.907	0.199	327	0.189	5565	6013	97.988
3.907-4.166	0.236	266	0.192	5302	5668	98.236
4.166-4.483	0.202	240	0.175	4940	5293	97.865
4.483-4.887	0.194	237	0.164	4526	4857	98.065
4.887-5.423	0.211	214	0.179	4178	4464	98.387
5.423-6.187	0.232	203	0.204	3689	3963	98.208
6.187-7.402	0.233	171	0.217	3167	3398	98.234
7.402-9.818	0.215	125	0.205	2522	2717	97.424
9.818-20	0.263	90	0.25	1659	1811	96.576

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