PDB-1npb: Crystal structure of the fosfomycin resistance protein from trans...

ID or keywords:

Entry

Database: PDB / ID: 1npb

Title

Crystal structure of the fosfomycin resistance protein from transposon Tn2921

Components

fosfomycin-resistance protein

Keywords

TRANSFERASE / manganese binding / potassium binding loop

Function / homology

Function and homology information

glutathione transferase / glutathione transferase activity / response to antibiotic / metal ion binding / cytoplasm
Similarity search - Function

Biological species

Serratia marcescens (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Pakhomova, S. / Rife, C.L. / Armstrong, R.N. / Newcomer, M.E.

Citation

Journal: Protein Sci. / Year: 2004
Title: Structure of fosfomycin resistance protein FosA from transposon Tn2921.
Authors: Pakhomova, S. / Rife, C.L. / Armstrong, R.N. / Newcomer, M.E.

History

Deposition	Jan 17, 2003	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 2, 2004	Provider: repository / Type: Initial release
Revision 1.1	Apr 29, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Non-polymer description / Version format compliance
Revision 1.3	Aug 16, 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_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_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	1npb.cif.gz	183.3 KB	Display	PDBx/mmCIF format
PDB format	pdb1npb.ent.gz	148.5 KB	Display	PDB format
PDBx/mmJSON format	1npb.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	1npb_validation.pdf.gz	424.7 KB	Display	wwPDB validaton report
Full document	1npb_full_validation.pdf.gz	434.9 KB	Display
Data in XML	1npb_validation.xml.gz	16.7 KB	Display
Data in CIF	1npb_validation.cif.gz	29.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/np/1npb ftp://data.pdbj.org/pub/pdb/validation_reports/np/1npb	HTTPS FTP

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Related structure data

Related structure data	1lqoS S: Starting model for refinement
Similar structure data	1lqp-d 1mzs-d 1v8y-1 5bnr-d 2p7l-1 1lqo-d 3lji-d 2p7l-2 5v91-d 1nki-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

1lqoS

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	#212 - Aug 2017 Glutathione Transferases similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1)

Deposited unit

A: fosfomycin-resistance protein

B: fosfomycin-resistance protein

C: fosfomycin-resistance protein

D: fosfomycin-resistance protein

E: fosfomycin-resistance protein

F: fosfomycin-resistance protein

hetero molecules

97.5 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: fosfomycin-resistance protein

B: fosfomycin-resistance protein

hetero molecules

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

2

C: fosfomycin-resistance protein

D: fosfomycin-resistance protein

hetero molecules

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

3

E: fosfomycin-resistance protein

F: fosfomycin-resistance protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	208.597, 208.597, 136.358
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	97
Space group name H-M	I422

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Ens-ID: 1

Dom-ID	Component-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	MET	MET	CYS	CYS	3	A	A	1 - 42	1 - 42
2	1	MET	MET	CYS	CYS	3	B	B	1 - 42	1 - 42
3	1	MET	MET	CYS	CYS	3	C	C	1 - 42	1 - 42
4	1	MET	MET	CYS	CYS	3	D	D	1 - 42	1 - 42
5	1	MET	MET	CYS	CYS	3	E	E	1 - 42	1 - 42
6	1	MET	MET	CYS	CYS	3	F	F	1 - 42	1 - 42
7	2	TRP	TRP	TYR	TYR	3	A	A	46 - 57	46 - 57
8	2	TRP	TRP	TYR	TYR	3	B	B	46 - 57	46 - 57
9	2	TRP	TRP	TYR	TYR	3	C	C	46 - 57	46 - 57
10	2	TRP	TRP	TYR	TYR	3	D	D	46 - 57	46 - 57
11	2	TRP	TRP	TYR	TYR	3	E	E	46 - 57	46 - 57
12	2	TRP	TRP	TYR	TYR	3	F	F	46 - 57	46 - 57
13	3	SER	SER	TRP	TRP	5	A	A	63 - 92	63 - 92
14	3	SER	SER	TRP	TRP	5	B	B	63 - 92	63 - 92
15	3	SER	SER	TRP	TRP	5	C	C	63 - 92	63 - 92
16	3	SER	SER	TRP	TRP	5	D	D	63 - 92	63 - 92
17	3	SER	SER	TRP	TRP	5	E	E	63 - 92	63 - 92
18	3	SER	SER	TRP	TRP	5	F	F	63 - 92	63 - 92
19	4	SER	SER	GLY	GLY	5	A	A	101 - 117	101 - 117
20	4	SER	SER	GLY	GLY	5	B	B	101 - 117	101 - 117
21	4	SER	SER	GLY	GLY	5	C	C	101 - 117	101 - 117
22	4	SER	SER	GLY	GLY	5	D	D	101 - 117	101 - 117
23	4	SER	SER	GLY	GLY	5	E	E	101 - 117	101 - 117
24	4	SER	SER	GLY	GLY	5	F	F	101 - 117	101 - 117
25	5	ALA	ALA	PHE	PHE	5	A	A	120 - 136	120 - 136
26	5	ALA	ALA	PHE	PHE	5	B	B	120 - 136	120 - 136
27	5	ALA	ALA	PHE	PHE	5	C	C	120 - 136	120 - 136
28	5	ALA	ALA	PHE	PHE	5	D	D	120 - 136	120 - 136
29	5	ALA	ALA	PHE	PHE	5	E	E	120 - 136	120 - 136
30	5	ALA	ALA	PHE	PHE	5	F	F	120 - 136	120 - 136

#1: Protein	fosfomycin-resistance protein Mass: 15974.843 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Serratia marcescens (bacteria) / Gene: TN2921 / Plasmid: pET-20 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21-DE3 / References: UniProt: Q56415
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 348 / 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: 3.87 Å³/Da / Density % sol: 68.21 %

Crystal grow

Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 1.6M ammonium sulfate, 100 mM sodium citrate, 5% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal grow

*PLUS

Temperature: 22 ℃ / Method: vapor diffusion, hanging drop

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Chemical formula	Details
1	12 mg/ml	protein	1	drop
2	0.6 mM		1	drop	MnCl2
3	0.6 mM	fosfomycin	1	drop
4	1.6 M	ammonium sulfate	1	reservoir
5	100 mM	sodium citrate	1	reservoir		pH6.5
6	5 %	glycerol	1	reservoir

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Data collection

Diffraction	Mean temperature: 113 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 14-BM-D / Wavelength: 0.9797 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Aug 23, 2002
Radiation	Monochromator: SI(111) DOUBLE-CRYSTAL MONOCHROMATOR, BENT CYLINDRICAL SI-MIRROR (RH COATING) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9797 Å / Relative weight: 1
Reflection	Resolution: 2.5→30 Å / Num. obs: 51262 / % possible obs: 98.9 % / Observed criterion σ(I): 0 / Redundancy: 7.3 % / B_iso Wilson estimate: 50.36 Å² / R_sym value: 0.082 / Net I/σ(I): 20.5
Reflection shell	Resolution: 2.5→2.59 Å / Mean I/σ(I) obs: 2.7 / Num. unique all: 4613 / R_sym value: 0.442 / % possible all: 90.3
Reflection	PLUS Lowest resolution: 12 Å / R_merge(I) obs*: 0.082
Reflection shell	PLUS % possible obs: 90.3 % / R_merge(I) obs: 0.442 / Mean I/σ(I) obs*: 2.7

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
DENZO		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1LQO

1lqo

Resolution: 2.5→12 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.909 / SU B: 7.369 / SU ML: 0.161 / Cross valid method: THROUGHOUT / ESU R: 0.291 / ESU R Free: 0.231 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: TLS refinement

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23044	1433	3 %	RANDOM
R_work	0.18318	-	-	-
obs	0.18457	46761	93.79 %	-
all	-	46761	-	-

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: 31.381 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.46 Å²	0 Å²	0 Å²
2-	-	0.46 Å²	0 Å²
3-	-	-	-0.93 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→12 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6602	0	92	348	7042

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.021	6874
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.672	1.942	9357
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.606	5	824
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_chiral_restr	0.12	0.2	1005
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	5263
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.213	0.2	2986
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.141	0.2	435
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.211	0.2	58
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.192	0.2	14
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_mcbond_it	0.717	1.5	4130
X-RAY DIFFRACTION	r_mcangle_it	1.403	2	6591
X-RAY DIFFRACTION	r_scbond_it	2.331	3	2744
X-RAY DIFFRACTION	r_scangle_it	3.568	4.5	2766
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	212	tight positional	0.05	0.05
2	B	212	tight positional	0.05	0.05
3	C	212	tight positional	0.05	0.05
4	D	212	tight positional	0.05	0.05
5	E	212	tight positional	0.07	0.05
6	F	212	tight positional	0.05	0.05
1	A	252	medium positional	0.2	0.5
2	B	252	medium positional	0.21	0.5
3	C	252	medium positional	0.44	0.5
4	D	252	medium positional	0.37	0.5
5	E	252	medium positional	0.31	0.5
6	F	252	medium positional	0.3	0.5
1	A	469	loose positional	0.61	5
2	B	469	loose positional	0.58	5
3	C	469	loose positional	0.57	5
4	D	469	loose positional	0.57	5
5	E	469	loose positional	0.5	5
6	F	469	loose positional	0.62	5
1	A	212	tight thermal	0.1	0.5
2	B	212	tight thermal	0.1	0.5
3	C	212	tight thermal	0.1	0.5
4	D	212	tight thermal	0.11	0.5
5	E	212	tight thermal	0.12	0.5
6	F	212	tight thermal	0.11	0.5
1	A	252	medium thermal	0.55	2
2	B	252	medium thermal	0.74	2
3	C	252	medium thermal	0.55	2
4	D	252	medium thermal	0.64	2
5	E	252	medium thermal	0.64	2
6	F	252	medium thermal	0.78	2
1	A	469	loose thermal	1.83	10
2	B	469	loose thermal	1.76	10
3	C	469	loose thermal	1.79	10
4	D	469	loose thermal	1.62	10
5	E	469	loose thermal	1.72	10
6	F	469	loose thermal	1.48	10

LS refinement shell

Resolution: 2.5→2.562 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.305	98
R_work	0.25	2652

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	2.8431	0.0597	-1.0536	2.0346	-0.3457	3.4521	0.136	0.131	-0.1996	-0.2091	-0.1529	-0.0803	0.1621	-0.1674	0.0168	0.2113	0.0581	-0.0288	0.0524	-0.0076	0.0039	34.9787	68.6016	0.8249
2	75.7924	172.596	42.1286	324.2869	32.8233	215.9921	0.0859	0.2472	-4.2448	-1.5945	-1.2373	0.1011	-0.4065	6.0247	1.1514	0.3196	-0.0854	0.0406	0.2815	-0.0173	0.3016	39.761	86.7188	-4.0634
3	15.0539	60.0504	37.3175	2.2818	8.4081	86.7844	-0.6129	2.2012	1.7124	0.049	-0.8176	-3.0697	-3.1786	2.7032	1.4305	0.2404	0.0084	0.0001	0.249	-0.0076	0.2399	40.6462	75.5901	13.8647
4	610.279	5.057	-107.5406	563.3013	117.3278	590.8336	0.0172	1.952	1.2938	-1.514	1.4668	0.0508	-0.6246	-0.6177	-1.484	0.4143	-0.0036	0.0297	0.4229	-0.0503	0.4171	20.6893	62.0591	4.8388
5	2.5503	0.3555	-0.7343	1.5567	-0.3927	3.5828	0.0862	0.1642	0.2317	-0.0912	-0.0692	0.019	-0.4614	-0.2384	-0.0171	0.2569	0.0732	0.0043	0.076	0.0149	0.0436	31.9894	83.9492	2.8238
6	339.8658	-138.164	122.9814	374.0564	-420.006	200.3837	-0.6993	0.1129	1.2696	1.7641	-2.4157	4.9615	0.828	-1.1256	3.115	0.3282	0.0377	-0.0071	0.329	0.0984	0.3375	27.1702	66.3211	7.4526
7	16.0153	-174.117	-17.9069	129.3646	157.3473	137.7196	1.1415	-0.5964	-1.0786	-0.9994	-2.8088	1.4546	-0.0049	-1.9795	1.6673	0.2723	0.0382	-0.0039	0.2534	-0.0238	0.2439	44.3898	77.9414	10.5197
8	1.4751	-0.0834	0.7172	3.4923	-0.9153	2.1903	0.1214	0.2287	-0.0996	-0.3233	-0.1843	-0.0759	0.332	0.2553	0.0629	0.2113	0.0877	0.0789	0.1182	-0.0014	0.0624	51.7767	35.8772	23.7886
9	388.4494	-217.5631	2.4459	469.0063	188.2041	537.9063	0.2886	-1.0001	1.3161	0.4243	1.2917	3.3902	-1.6049	2.7941	-1.5803	0.385	0.0307	-0.0042	0.3804	-0.0385	0.3758	34.7027	43.084	19.3074
10	14.7732	-25.2204	-58.8086	72.424	-52.3156	22.5207	-1.4102	-2.2613	1.4018	0.1213	-1.0879	-0.1154	-2.0305	-0.8174	2.4981	0.2438	0.0002	0.0173	0.2406	0.0019	0.2467	45.0978	41.0546	37.1382
11	349.2443	-40.1817	86.5681	515.5623	-49.5367	563.9651	-0.0076	1.1688	-1.7177	1.1564	1.1746	-2.4223	-1.1002	-1.4006	-1.167	0.3978	0.0527	-0.0304	0.3773	0.0321	0.3745	56.6708	21.0595	27.411
12	1.919	-0.4127	0.5239	2.9409	-1.1639	2.8177	0.063	0.0334	-0.1954	-0.2618	-0.0424	0.3987	0.3568	-0.3026	-0.0206	0.1811	0.0005	-0.0111	0.0751	-0.0336	0.1764	35.7613	34.4178	25.7526
13	-242.759	-119.6433	63.4705	-7.3701	6.7218	-14.6226	-0.1161	0.5918	0.9838	-2.0586	-3.4206	-3.5017	3.2163	-2.916	3.5368	0.2349	0.0097	0.0647	0.2122	0.0646	0.1959	52.9111	27.071	29.8687
14	162.5847	81.6119	-1.4676	77.5615	70.2824	146.4905	0.1647	-0.7766	-3.1249	1.7526	2.6183	-0.786	5.1156	-1.1221	-2.783	0.2481	-0.0263	0.0095	0.2708	-0.0004	0.2452	43.3946	45.455	34.2207
15	635.6116	30.2451	61.9185	604.7029	-41.8451	641.4789	0.0071	1.5767	0.5729	0.1987	-0.0064	1.965	0.1982	-0.0881	-0.0007	0.43	-0.0201	-0.0394	0.4261	0.017	0.4241	30.6482	42.6872	12.2312
16	3.1467	-0.8474	0.0779	1.6817	-0.2486	1.7435	0.041	0.2927	-0.1266	-0.2264	-0.0406	-0.0054	-0.0612	-0.1167	-0.0004	0.0412	-0.0687	0.0125	0.3287	-0.023	0.0387	4.3383	62.2757	28.1108
17	284.8868	81.3946	-181.0023	118.8256	215.1553	267.4326	-0.6155	1.2219	-0.9513	3.3758	2.0509	2.4774	-4.4261	-1.0331	-1.4354	0.2953	0.0078	0.0396	0.3178	-0.0659	0.2969	-4.3077	64.5339	44.8916
18	111.7534	-31.4923	-0.0483	32.2144	-12.1362	46.796	1.0187	-2.4732	2.5365	0.5477	0.1707	1.9883	-2.4494	0.3351	-1.1894	0.2432	0.001	-0.0146	0.2461	0.0037	0.2505	14.9232	68.3876	38.0786
19	532.0605	-41.8159	-9.8893	525.6032	129.3146	492.1606	0.171	-0.1475	-1.0622	-0.2662	1.4234	-0.098	-0.2986	0.5773	-1.5944	0.3855	0.0251	0.0067	0.3886	-0.0561	0.3943	11.4018	48.6899	21.4673
20	4.081	-1.1437	0.5152	2.132	-0.3353	1.2557	-0.0473	-0.3728	-0.3496	0.2332	0.0418	0.1032	0.0588	-0.1942	0.0055	0.0868	-0.0874	0.0228	0.3123	0.0282	0.0556	3.8157	57.6146	43.6764
21	378.7448	333.5291	-510.2524	354.55	-16.7716	385.0142	0.8518	3.2347	-2.0344	2.524	-4.0785	0.3179	6.4039	1.1199	3.2267	0.3481	-0.0581	0.0806	0.366	-0.033	0.3508	12.416	55.139	26.6275
22	106.1021	117.2318	3.3277	78.2384	-16.6425	20.5734	-0.0287	-0.7721	-0.6419	-1.0837	0.917	-0.6567	-2.0383	2.5123	-0.8883	0.2408	-0.0001	-0.0041	0.2428	0.0081	0.2523	10.7818	71.1422	40.0893
23	191.3501	114.636	-44.7676	385.2961	259.3742	300.0619	-0.1677	0.3931	-1.3491	2.3362	0.1452	-0.4903	4.0835	0.6324	0.0225	0.292	-0.0105	0.0246	0.2575	-0.0059	0.2669	23.9412	49.0402	40.7534

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	1 - 140	1 - 140
2	X-RAY DIFFRACTION	2	B	G	401	1
3	X-RAY DIFFRACTION	3	A	H	402	1
4	X-RAY DIFFRACTION	4	A	I	403	1
5	X-RAY DIFFRACTION	5	B	B	1 - 139	1 - 139
6	X-RAY DIFFRACTION	6	D	J	404	1
7	X-RAY DIFFRACTION	7	C	K	405	1
8	X-RAY DIFFRACTION	8	C	C	1 - 138	1 - 138
9	X-RAY DIFFRACTION	9	C	L	406	1
10	X-RAY DIFFRACTION	10	D	M	407	1
11	X-RAY DIFFRACTION	11	F	N	408	1
12	X-RAY DIFFRACTION	12	D	D	1 - 137	1 - 137
13	X-RAY DIFFRACTION	13	E	O	409	1
14	X-RAY DIFFRACTION	14	E	P	410	1
15	X-RAY DIFFRACTION	15	A	Q	501	1
16	X-RAY DIFFRACTION	16	E	E	1 - 138	1 - 138
17	X-RAY DIFFRACTION	17	B	R	502	1
18	X-RAY DIFFRACTION	18	C	S	503	1
19	X-RAY DIFFRACTION	19	D	T	504	1
20	X-RAY DIFFRACTION	20	F	F	1 - 138	1 - 138
21	X-RAY DIFFRACTION	21	E	U	505	1
22	X-RAY DIFFRACTION	22	F	V	506	1
23	X-RAY DIFFRACTION	23	F	W	507	1

Refinement

*PLUS

Highest resolution: 2.5 Å / Lowest resolution: 12 Å / R_factor R_free: 0.2304 / R_factor R_work: 0.1832

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.016
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.672

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