PDB-2g38: A PE/PPE Protein Complex from Mycobacterium tuberculosis

ID or keywords:

Entry

Database: PDB / ID: 2g38

Title

A PE/PPE Protein Complex from Mycobacterium tuberculosis

Components

PE FAMILY PROTEIN
PPE FAMILY PROTEIN

Keywords

STRUCTURAL GENOMICS / UNKNOWN FUNCTION / protein-protein complex / PSI /

Protein Structure Initiative / TB Structural Genomics Consortium / TBSGC

Function / homology

Function and homology information

response to host immune response /

cell wall /

cell surface / extracellular region
Similarity search - Function

Biological species

Mycobacterium tuberculosis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 2.2 Å

Authors

Strong, M. / Sawaya, M.R. / Eisenberg, D. / TB Structural Genomics Consortium (TBSGC)

Citation

Journal: Proc.Natl.Acad.Sci.Usa / Year: 2006
Title: Toward the structural genomics of complexes: Crystal structure of a PE/PPE protein complex from Mycobacterium tuberculosis.
Authors: Strong, M. / Sawaya, M.R. / Wang, S. / Phillips, M. / Cascio, D. / Eisenberg, D.

History

Deposition	Feb 17, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 14, 2006	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Advisory / Source and taxonomy / Version format compliance
Revision 1.3	Oct 18, 2017	Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_residues / software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.4	Oct 20, 2021	Group: Advisory / Database references / Derived calculations Category: database_2 / pdbx_struct_conn_angle ...database_2 / pdbx_struct_conn_angle / pdbx_unobs_or_zero_occ_residues / struct_conn / 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 / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_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.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_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.ptnr3_symmetry / _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.ptnr1_symmetry / _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.ptnr2_symmetry / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.5	Feb 14, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2g38.cif.gz	115.4 KB	Display	PDBx/mmCIF format
PDB format	pdb2g38.ent.gz	87.1 KB	Display	PDB format
PDBx/mmJSON format	2g38.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/g3/2g38 ftp://data.pdbj.org/pub/pdb/validation_reports/g3/2g38	HTTPS FTP

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Related structure data

Similar structure data	4w4k-2 4xxx-d 4wj2-d 4xwp-d 3rk2-2 4jol-2 1wq6-1 7bv6-6 4jol-1 1ik7-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
Other databases	TargetDB: Rv2431c TargetDB: Rv2430c

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: PE FAMILY PROTEIN

B: PPE FAMILY PROTEIN

C: PE FAMILY PROTEIN

D: PPE FAMILY PROTEIN

hetero molecules

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

1

A: PE FAMILY PROTEIN

B: PPE FAMILY PROTEIN

hetero molecules

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

2

C: PE FAMILY PROTEIN

D: PPE FAMILY PROTEIN

hetero molecules

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

Unit cell

Length a, b, c (Å)	40.862, 46.758, 283.125
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	17
Space group name H-M	P222₁

Components on special symmetry positions

ID	Model	Components
1	1	B-199- MN
2	1	D-199- MN

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	PRO	PRO	ALA	ALA	6	A	A	8 - 15	8 - 15
2	1	1	PRO	PRO	ALA	ALA	6	C	C	8 - 15	8 - 15
3	2	1	THR	THR	LEU	LEU	5	A	A	16 - 80	16 - 80
4	2	1	THR	THR	LEU	LEU	5	C	C	16 - 80	16 - 80
1	1	2	ALA	ALA	VAL	VAL	6	B	B	2 - 10	2 - 10
2	1	2	ALA	ALA	VAL	VAL	6	D	D	2 - 10	2 - 10
3	2	2	ASN	ASN	LEU	LEU	5	B	B	11 - 49	11 - 49
4	2	2	ASN	ASN	LEU	LEU	5	D	D	11 - 49	11 - 49
5	3	2	LEU	LEU	PHE	PHE	6	B	B	50 - 71	50 - 71
6	3	2	LEU	LEU	PHE	PHE	6	D	D	50 - 71	50 - 71
7	4	2	VAL	VAL	ASN	ASN	5	B	B	72 - 112	72 - 112
8	4	2	VAL	VAL	ASN	ASN	5	D	D	72 - 112	72 - 112
9	5	2	ARG	ARG	GLN	GLN	6	B	B	113 - 131	113 - 131
10	5	2	ARG	ARG	GLN	GLN	6	D	D	113 - 131	113 - 131
11	6	2	ILE	ILE	PRO	PRO	5	B	B	132 - 166	132 - 166
12	6	2	ILE	ILE	PRO	PRO	5	D	D	132 - 166	132 - 166
13	7	2	TRP	TRP	ALA	ALA	6	B	B	167 - 174	167 - 174
14	7	2	TRP	TRP	ALA	ALA	6	D	D	167 - 174	167 - 174

NCS ensembles :

ID
1
2

Details

The asymmetric unit contains two biological heterodimers. Chains A and B form one heterodimer. Chains C and D form the second heterodimer.

#1: Protein	PE FAMILY PROTEIN Mass: 10699.103 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Strain: H37Rv / Gene: Rv2431c / Plasmid: pET29b(+) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: GenBank: 41353703, UniProt: Q7D756*PLUS
#2: Protein	PPE FAMILY PROTEIN Mass: 22363.277 Da / Num. of mol.: 2 / Mutation: H2A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Strain: H37Rv / Gene: Rv2430c / Plasmid: pET29b(+) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: GenBank: 41353702, UniProt: Q79FE1*PLUS
#3: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mn
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 72 / 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: 2.04 Å³/Da / Density % sol: 39.7 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: 14% iso-propanol, 0.07M sodium acetate, 0.14 M calcium dehydrate, 30% glycerol, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K

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Data collection

Diffraction

ID	Mean temperature (K)	Crystal-ID
1	100	1
2		1
3		1
1,2		1

Diffraction source

Source	Site	Beamline	ID	Wavelength (Å)
SYNCHROTRON	ALS	8.2.2	1	1
SYNCHROTRON	ALS	8.2.2	2	0.97957, 0.97974, 0.9719

Detector

Type	ID	Detector	Date
ADSC QUANTUM 315	1	CCD	Dec 7, 2005
ADSC QUANTUM 315	2	CCD	Sep 30, 2005

Radiation

ID	Monochromator	Protocol	Monochromatic (M) / Laue (L)	Scattering type	Wavelength-ID
1	Double Crystal Si(111)	SINGLE WAVELENGTH	M	x-ray	1
2	Double Crystal Si(111)	MAD	M	x-ray	2

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	1	1
2	0.97957	1
3	0.97974	1
4	0.9719	1

Reflection

D res high: 2.4 Å / D res low: 90 Å

Redundancy (%)	ID	Av σ(I) over netI	Number	R_merge(I) obs	Χ²	Num. obs	% possible obs
6.5	1	8	120481	0.141	1.06	18561	80.8
3.4	2	7.5	58582	0.126	1.01	17315	74.7
6.2	3	7.1	112996	0.145	1.04	18154	78.3

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	Num. obs	% possible obs (%)	ID	R_merge(I) obs	Chi squared	Redundancy
5.17	90	2498	99.3	1	0.094	1.034	6.9
4.1	5.17	2350	100	1	0.123	1.093	7.4
3.59	4.1	2311	99	1	0.144	1.018	7.5
3.26	3.59	2176	95.4	1	0.196	1.018	7.2
3.02	3.26	1982	87.3	1	0.237	1.082	6.7
2.85	3.02	1787	79	1	0.252	1.113	6.4
2.7	2.85	1598	70.9	1	0.33	1.068	5.9
2.59	2.7	1508	67.4	1	0.453	1.096	5.5
2.49	2.59	1325	58.8	1	0.508	1.121	4.9
2.4	2.49	1026	46.3	1	0.498	1.081	3.9
5.17	90	2518	99.2	2	0.077	1.029	3.5
4.1	5.17	2362	99.4	2	0.111	1.014	3.7
3.59	4.1	2291	97.8	2	0.135	0.997	3.7
3.26	3.59	2073	90.2	2	0.185	1.002	3.7
3.02	3.26	1826	79.6	2	0.231	1.005	3.5
2.85	3.02	1637	71.5	2	0.262	1.011	3.3
2.7	2.85	1406	62.2	2	0.357	0.993	3.2
2.59	2.7	1288	56.8	2	0.478	0.985	3
2.49	2.59	1125	49.5	2	0.524	1.039	2.6
2.4	2.49	789	35.5	2	0.547	1.14	2.1
5.17	90	2522	99.3	3	0.085	1.061	6.9
4.1	5.17	2368	99.4	3	0.123	1.056	7.4
3.59	4.1	2304	98.3	3	0.153	1.033	7.3
3.26	3.59	2147	93.5	3	0.222	1.033	7
3.02	3.26	1927	84.1	3	0.275	1.034	6.5
2.85	3.02	1717	74.7	3	0.311	1.029	6.1
2.7	2.85	1532	67.8	3	0.425	0.993	5.4
2.59	2.7	1416	62.4	3	0.572	1.016	4.9
2.49	2.59	1286	56.4	3	0.643	1.018	4
2.4	2.49	935	41.9	3	0.628	0.998	3

Reflection

Resolution: 2.2→90 Å / Num. all: 18249 / Num. obs: 18249 / % possible obs: 63.38 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 8.5 % / R_merge(I) obs: 0.166 / Net I/σ(I): 9.6

Reflection shell

Resolution: 2.2→2.28 Å / Redundancy: 6.3 % / R_merge(I) obs: 0.453 / Mean I/σ(I) obs: 15.1 / % possible all: 30

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Phasing

Phasing

Method:

MAD

Phasing MAD

D res high: 2.4 Å / D res low: 20 Å / FOM : 0.271 / FOM acentric: 0.28 / FOM centric: 0.232 / Reflection: 17096 / Reflection acentric: 14229 / Reflection centric: 2867

Phasing MAD set

Highest resolution: 2.4 Å / Lowest resolution: 20 Å

ID	R cullis acentric	R cullis centric	Loc acentric	Loc centric	Power acentric	Power centric	Reflection acentric	Reflection centric
1	0.96	0.9	17.7	24.4	0.48	0.39	13416	2792
2	0.98	0.96	17.6	23.9	0.35	0.27	13655	2805
3	2.36	1	0	0	0	0	14229	2867

Phasing MAD set shell

ID	Resolution (Å)	R cullis acentric	R cullis centric	Loc acentric	Loc centric	Power acentric	Power centric	Reflection acentric	Reflection centric
1	10.43-20	0.81	0.7	33.3	33.1	0.87	0.74	149	123
1	7.06-10.43	0.86	0.77	20.5	23.3	1.05	0.76	457	217
1	5.33-7.06	0.85	0.85	14.9	21.7	1.12	0.69	921	306
1	4.29-5.33	0.93	0.91	17.1	26	0.79	0.43	1548	395
1	3.58-4.29	0.96	0.92	17.9	25.5	0.58	0.4	2321	459
1	3.08-3.58	0.98	0.95	17.7	23.6	0.4	0.28	2882	453
1	2.7-3.08	1	0.99	17.8	23.3	0.25	0.17	2805	431
1	2.4-2.7	1	1	17.1	23.7	0.17	0.11	2333	408
2	10.43-20	0.93	1.01	25	30.4	0.63	0.45	149	122
2	7.06-10.43	0.96	0.93	17.1	24.3	0.72	0.43	456	218
2	5.33-7.06	0.92	0.9	14	21.9	0.74	0.43	919	308
2	4.29-5.33	0.96	0.95	15.7	25.5	0.57	0.29	1548	402
2	3.58-4.29	0.97	0.94	17.9	25.8	0.42	0.28	2322	464
2	3.08-3.58	0.99	0.98	18	21.3	0.31	0.24	2917	450
2	2.7-3.08	1	0.99	18.4	23.7	0.21	0.15	2910	432
2	2.4-2.7	1	1	18.1	22.8	0.17	0.12	2434	409
3	10.43-20	1.71	1	0.2	0.1	0	0	149	123
3	7.06-10.43	1.34	1	0.1	0.1	0	0	458	218
3	5.33-7.06	3.04	1	0.1	0	0	0	923	309
3	4.29-5.33	2.23	1	0.1	0	0	0	1552	402
3	3.58-4.29	2.33	1	0.1	0	0	0	2336	477
3	3.08-3.58	2.86	1	0	0	0	0	2948	461
3	2.7-3.08	4.58	1	0	0	0	0	3086	445
3	2.4-2.7	3.42	1	0	0	0	0	2777	432

Phasing MAD set site

ID	Atom type symbol	B iso	Fract x	Fract y	Fract z	Occupancy
1	Se	53.523	-0.206	-0.371	-0.242	0.169
2	Se	53.693	-0.214	-0.421	-0.229	0.207
3	Se	53.727	-0.096	-0.333	-0.187	0.153
4	Se	46.976	-0.384	-0.191	-0.02	0.168
5	Se	60.484	-0.861	-0.398	-0.112	0.128
6	Se	54.331	-0.28	-0.106	-0.062	0.125
7	Se	45.639	-0.32	-0.178	-0.006	0.167
8	Se	133.506	0.085	0.182	0.358	0.139
9	Se	123.263	0.348	0.941	0.36	0.112
10	Se	121.702	0.086	0.113	0.396	0.135
11	Se	148.871	0.49	0.706	0.444	0.08
12	Se	32.346	-0.206	-0.368	-0.243	0.069
13	Se	36.193	-0.213	-0.424	-0.228	0.102
14	Se	35.705	-0.094	-0.333	-0.188	0.096
15	Se	35.723	-0.384	-0.191	-0.02	0.108
16	Se	37.42	-0.861	-0.396	-0.112	0.057
17	Se	32.54	-0.281	-0.103	-0.062	0.078
18	Se	30.236	-0.319	-0.178	-0.006	0.085
19	Se	60.304	0.084	0.184	0.359	0.063
20	Se	86.183	0.347	0.942	0.36	0.082
21	Se	68.927	0.088	0.115	0.394	0.056
22	Se	153.81	0.485	0.7	0.445	0.054
23	Se	49.373	-0.203	-0.37	-0.243	0
24	Se	45.011	-0.216	-0.421	-0.228	0
25	Se	45.536	-0.095	-0.333	-0.188	0
26	Se	65.381	-0.387	-0.189	-0.02	0
27	Se	63.304	-0.86	-0.394	-0.112	0
28	Se	97.415	-0.278	-0.096	-0.062	0
29	Se	62.94	-0.321	-0.175	-0.006	0
30	Se	72.417	0.074	0.193	0.358	0
31	Se	82.708	0.351	0.935	0.36	0
32	Se	71.888	0.087	0.121	0.395	0
33	Se	91.023	0.489	0.704	0.443	0

Phasing MAD shell

Resolution (Å)	FOM	FOM acentric	FOM centric	Reflection	Reflection acentric	Reflection centric
10.43-20	0.527	0.569	0.477	272	149	123
7.06-10.43	0.536	0.594	0.415	676	458	218
5.33-7.06	0.521	0.561	0.399	1232	923	309
4.29-5.33	0.412	0.446	0.277	1954	1552	402
3.58-4.29	0.336	0.354	0.246	2813	2336	477
3.08-3.58	0.25	0.259	0.192	3409	2948	461
2.7-3.08	0.162	0.17	0.111	3531	3086	445
2.4-2.7	0.101	0.107	0.061	3209	2777	432

Phasing dm

Method: Solvent flattening and Histogram matching / Reflection: 17096

Phasing dm shell

Resolution (Å)	Delta phi final	FOM	Reflection
8.7-100	54	0.811	503
6.89-8.7	50	0.812	502
6.03-6.89	53.9	0.751	510
5.47-6.03	56.1	0.699	514
5.04-5.47	54	0.688	541
4.7-5.04	58.3	0.699	564
4.42-4.7	60.2	0.638	628
4.19-4.42	60.4	0.638	646
3.99-4.19	62.4	0.571	686
3.81-3.99	63.8	0.567	718
3.66-3.81	63	0.54	714
3.52-3.66	68.4	0.525	752
3.4-3.52	69	0.497	737
3.29-3.4	69.3	0.505	733
3.19-3.29	73.7	0.494	737
3.1-3.19	73.8	0.463	702
3.01-3.1	75.1	0.449	692
2.93-3.01	77.1	0.445	673
2.86-2.93	75	0.448	681
2.8-2.86	76.9	0.41	661
2.73-2.8	79.1	0.376	593
2.67-2.73	79	0.392	647
2.62-2.67	81.4	0.373	573
2.57-2.62	82.4	0.362	581
2.52-2.57	80.9	0.349	571
2.47-2.52	77.3	0.33	515
2.4-2.47	80.4	0.305	722

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
MLPHARE		phasing
DM	5	phasing
REFMAC		refinement
PDB_EXTRACT	1.701	data extraction
BOS		data collection

Refinement

Method to determine structure:

MAD / Resolution: 2.2→19.84 Å / Cor.coef. F_o:F_c: 0.894 / Cor.coef. F_o:F_c free: 0.83 / SU B: 17.802 / SU ML: 0.223 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 1.083 / ESU R Free: 0.39 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.31181	941	5.2 %	RANDOM
R_work	0.24719	-	-	-
obs	0.25046	17250	63.38 %	-
all	-	18191	-	-

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 mean: 20.449 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.95 Å²	0 Å²	0 Å²
2-	-	-0.66 Å²	0 Å²
3-	-	-	-2.29 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→19.84 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3915	0	2	72	3989

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	3969
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	3649
X-RAY DIFFRACTION	r_angle_refined_deg	1.388	1.952	5411
X-RAY DIFFRACTION	r_angle_other_deg	0.983	3	8417
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	3.498	5	487
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.733	23.608	194
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.439	15	634
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.107	15	38
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	612
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.02	4449
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	811
X-RAY DIFFRACTION	r_nbd_refined	0.198	0.2	1012
X-RAY DIFFRACTION	r_nbd_other	0.159	0.2	3646
X-RAY DIFFRACTION	r_nbtor_refined	0.169	0.2	1993
X-RAY DIFFRACTION	r_nbtor_other	0.085	0.2	2224
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.153	0.2	88
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	0.204	0.2	32
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.236	0.2	82
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.16	0.2	8
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	2.651	2	3214
X-RAY DIFFRACTION	r_mcbond_other	0.55	2	976
X-RAY DIFFRACTION	r_mcangle_it	3.227	3	3994
X-RAY DIFFRACTION	r_scbond_it	2.23	2	1728
X-RAY DIFFRACTION	r_scangle_it	3.38	3	1417
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Ens-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	A	387	medium positional	0.07	0.5
2	B	683	medium positional	0.1	0.5
1	A	703	loose positional	0.2	5
2	B	1941	loose positional	0.6	5
1	A	387	medium thermal	2.99	20
2	B	683	medium thermal	4.75	20
1	A	703	loose thermal	3.68	50
2	B	1941	loose thermal	6.84	50

LS refinement shell

Resolution: 2.2→2.256 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.317	11	-
R_work	0.265	304	-
obs	-	-	15.24 %

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	0.3704	-0.1357	-0.9443	0.2476	0.4463	3.0777	-0.0115	0.0022	0.018	0.0575	0.0178	0.0219	-0.033	-0.0473	-0.0064	-0.0812	0.0219	0.0122	0.0206	-0.0062	-0.002	1.0539	19.4969	93.8568
2	0.4314	-0.102	-0.7337	0.2484	0.6411	4.5786	-0.0506	-0.0026	-0.0248	0.0275	-0.0113	-0.0968	0.3291	0.0137	0.0619	0.0027	0.0153	0.0144	-0.0237	0.0065	-0.0732	15.1603	2.8298	118.3963

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	8 - 82	8 - 82
2	X-RAY DIFFRACTION	1	B	B	3 - 174	3 - 174
3	X-RAY DIFFRACTION	2	C	C	8 - 82	8 - 82
4	X-RAY DIFFRACTION	2	D	D	3 - 174	3 - 174

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