PDB-3dtd: Crystal structure of invasion associated protein b from bartonell...

Basic information

• Entry: Database: PDB / ID: 3dtd
• Title: Crystal structure of invasion associated protein b from bartonella henselae
• Components: Invasion-associated protein B
• Keywords: STRUCTURAL GENOMICS / UNKNOWN FUNCTION / INVASION ASSOCIATED PROTEIN / PSI-2 / PROTEIN STRUCTURE INITIATIVE / NEW YORK STRUCTURAL GENOMIX RESEARCH CONSORTIUM / NYSGXRC / New York SGX Research Center for Structural Genomics
• Function / homology: Invasion associated locus B (IalB) protein / Invasion protein B / Invasion protein B superfamily / Invasion associated locus B (IalB) protein / Immunoglobulin-like / Sandwich / Mainly Beta / Invasion-associated protein B / Invasion-associated protein B
• Biological species: Bartonella henselae (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.35 Å
• Authors: Patskovsky, Y. / Ozyurt, S. / Freeman, J. / Slocombe, A. / Groshong, C. / Koss, J. / Smith, D. / Wasserman, S. / Sauder, J.M. / Burley, S.K. / Almo, S.C. / New York SGX Research Center for Structural Genomics (NYSGXRC)
• Citation: Journal: To be Published; Title: Crystal Structure of Invasion Associated Protein B from Bartonella Henselae.; Authors: Patskovsky, Y. / Ozyurt, S. / Freeman, J. / Slocombe, A. / Groshong, C. / Koss, J. / Smith, D. / Wasserman, S. / Sauder, J.M. / Burley, S.K. / Almo, S.C.

History

Deposition	Jul 14, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 9, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Non-polymer description / Version format compliance
Revision 1.2	Oct 25, 2017	Group: Refinement description / Category: software
Revision 1.3	Nov 14, 2018	Group: Data collection / Structure summary / Category: audit_author / Item: _audit_author.identifier_ORCID
Revision 1.4	Feb 10, 2021	Group: Database references / Derived calculations / Structure summary Category: audit_author / citation_author / struct_site Item: _audit_author.identifier_ORCID / _citation_author.identifier_ORCID / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: Invasion-associated protein B

B: Invasion-associated protein B

C: Invasion-associated protein B

D: Invasion-associated protein B

E: Invasion-associated protein B

F: Invasion-associated protein B

G: Invasion-associated protein B

H: Invasion-associated protein B

I: Invasion-associated protein B

J: Invasion-associated protein B

K: Invasion-associated protein B

L: Invasion-associated protein B

hetero molecules

Summary:

• 228 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	227,758	30
Polymers	226,101	12
Non-polymers	1,658	18
Water	7,494	416

1

F: Invasion-associated protein B

hetero molecules

C: Invasion-associated protein B

D: Invasion-associated protein B

E: Invasion-associated protein B

G: Invasion-associated protein B

hetero molecules

A: Invasion-associated protein B

B: Invasion-associated protein B

H: Invasion-associated protein B

I: Invasion-associated protein B

J: Invasion-associated protein B

K: Invasion-associated protein B

L: Invasion-associated protein B

hetero molecules

Summary:

• defined by software
• 228 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	227,758	30
Polymers	226,101	12
Non-polymers	1,658	18
Water	216	12

Symmetry operations:

Type	Name	Symmetry operation	Number
crystal symmetry operation	4_445	x-1/2,-y-1/2,-z	1
crystal symmetry operation	2_355	-x-3/2,-y,z+1/2	1
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	21310 Å2
ΔGint	-78 kcal/mol
Surface area	83290 Å2
Method	PISA

2

F: Invasion-associated protein B

hetero molecules

G: Invasion-associated protein B

hetero molecules

Summary:

• defined by software
• 37.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,868	4
Polymers	37,683	2
Non-polymers	184	2
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	3_444	-x-1,y-1/2,-z-1/2	1

Calculated values:

Buried area	1670 Å2
ΔGint	-6 kcal/mol
Surface area	15360 Å2
Method	PISA

3

K: Invasion-associated protein B

L: Invasion-associated protein B

hetero molecules

Summary:

• defined by software
• 38 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,960	5
Polymers	37,683	2
Non-polymers	276	3
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	1840 Å2
ΔGint	-6 kcal/mol
Surface area	15630 Å2
Method	PISA

4

H: Invasion-associated protein B

I: Invasion-associated protein B

hetero molecules

Summary:

• defined by software
• 38.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,144	7
Polymers	37,683	2
Non-polymers	460	5
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2410 Å2
ΔGint	-7 kcal/mol
Surface area	15530 Å2
Method	PISA

5

D: Invasion-associated protein B

hetero molecules

A: Invasion-associated protein B

Summary:

• defined by software
• 37.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,776	3
Polymers	37,683	2
Non-polymers	92	1
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_354	-x-3/2,-y,z-1/2	1

Calculated values:

Buried area	1380 Å2
ΔGint	-5 kcal/mol
Surface area	15430 Å2
Method	PISA

6

C: Invasion-associated protein B

E: Invasion-associated protein B

hetero molecules

Summary:

• defined by software
• 38.1 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,052	6
Polymers	37,683	2
Non-polymers	368	4
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	2160 Å2
ΔGint	-5 kcal/mol
Surface area	15630 Å2
Method	PISA

7

B: Invasion-associated protein B

J: Invasion-associated protein B

hetero molecules

Summary:

• defined by software
• 38 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	37,960	5
Polymers	37,683	2
Non-polymers	276	3
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Calculated values:

Buried area	1880 Å2
ΔGint	-5 kcal/mol
Surface area	15670 Å2
Method	PISA

8

A: Invasion-associated protein B

Summary:

• defined by author
• 18.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,842	1
Polymers	18,842	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

9

B: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 19 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,026	3
Polymers	18,842	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

10

C: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 19.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,210	5
Polymers	18,842	1
Non-polymers	368	4
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

11

D: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 18.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,934	2
Polymers	18,842	1
Non-polymers	92	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

12

E: Invasion-associated protein B

Summary:

• defined by author
• 18.8 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,842	1
Polymers	18,842	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

13

F: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 18.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,934	2
Polymers	18,842	1
Non-polymers	92	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

14

G: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 18.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,934	2
Polymers	18,842	1
Non-polymers	92	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

15

H: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 19 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,026	3
Polymers	18,842	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

16

I: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 19.1 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,118	4
Polymers	18,842	1
Non-polymers	276	3
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

17

J: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 18.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,934	2
Polymers	18,842	1
Non-polymers	92	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

18

K: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 18.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	18,934	2
Polymers	18,842	1
Non-polymers	92	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

19

L: Invasion-associated protein B

hetero molecules

Summary:

• defined by author
• 19 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	19,026	3
Polymers	18,842	1
Non-polymers	184	2
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	95.707, 139.951, 179.075
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P212121

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

NCS domain segments:

Component-ID: 1 / Refine code: 4

Dom-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	SER	CYS	A	A	42 - 54	24 - 36
2	1	SER	CYS	B	B	42 - 54	24 - 36
3	1	SER	CYS	C	C	42 - 54	24 - 36
4	1	SER	CYS	D	D	42 - 54	24 - 36
5	1	SER	CYS	E	E	42 - 54	24 - 36
6	1	SER	CYS	F	F	42 - 54	24 - 36
7	1	SER	CYS	G	G	42 - 54	24 - 36
8	1	SER	CYS	H	H	42 - 54	24 - 36
9	1	SER	CYS	I	I	42 - 54	24 - 36
10	1	SER	CYS	J	J	42 - 54	24 - 36
11	1	SER	CYS	K	K	42 - 54	24 - 36
12	1	SER	CYS	L	L	42 - 54	24 - 36
1	2	CYS	VAL	A	A	63 - 83	45 - 65
2	2	CYS	VAL	B	B	63 - 83	45 - 65
3	2	CYS	VAL	C	C	63 - 83	45 - 65
4	2	CYS	VAL	D	D	63 - 83	45 - 65
5	2	CYS	VAL	E	E	63 - 83	45 - 65
6	2	CYS	VAL	F	F	63 - 83	45 - 65
7	2	CYS	VAL	G	G	63 - 83	45 - 65
8	2	CYS	VAL	H	H	63 - 83	45 - 65
9	2	CYS	VAL	I	I	63 - 83	45 - 65
10	2	CYS	VAL	J	J	63 - 83	45 - 65
11	2	CYS	VAL	K	K	63 - 83	45 - 65
12	2	CYS	VAL	L	L	63 - 83	45 - 65
1	3	SER	VAL	A	A	91 - 110	73 - 92
2	3	SER	VAL	B	B	91 - 110	73 - 92
3	3	SER	VAL	C	C	91 - 110	73 - 92
4	3	SER	VAL	D	D	91 - 110	73 - 92
5	3	SER	VAL	E	E	91 - 110	73 - 92
6	3	SER	VAL	F	F	91 - 110	73 - 92
7	3	SER	VAL	G	G	91 - 110	73 - 92
8	3	SER	VAL	H	H	91 - 110	73 - 92
9	3	SER	VAL	I	I	91 - 110	73 - 92
10	3	SER	VAL	J	J	91 - 110	73 - 92
11	3	SER	VAL	K	K	91 - 110	73 - 92
12	3	SER	VAL	L	L	91 - 110	73 - 92
1	4	VAL	GLU	A	A	116 - 186	98 - 168
2	4	VAL	GLU	B	B	116 - 186	98 - 168
3	4	VAL	GLU	C	C	116 - 186	98 - 168
4	4	VAL	GLU	D	D	116 - 186	98 - 168
5	4	VAL	GLU	E	E	116 - 186	98 - 168
6	4	VAL	GLU	F	F	116 - 186	98 - 168
7	4	VAL	GLU	G	G	116 - 186	98 - 168
8	4	VAL	GLU	H	H	116 - 186	98 - 168
9	4	VAL	GLU	I	I	116 - 186	98 - 168
10	4	VAL	GLU	J	J	116 - 186	98 - 168
11	4	VAL	GLU	K	K	116 - 186	98 - 168
12	4	VAL	GLU	L	L	116 - 186	98 - 168

NCS ensembles :

ID
1
2
3
4

• Details: authors states that the biological unit is likely monomer, PISA, however, suggests a possible dodecamer, listed in REMARK350

Components

#1: Protein

A B C D E F G H I J K L
Invasion-associated protein B

Details:

Mass: 18841.729 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bartonella henselae (bacteria) / Gene: invB, BH01650 / Production host: Escherichia coli (E. coli) / References: UniProt: Q6G4Y3, UniProt: A0A0H3LVG3*PLUS

#2: Chemical

B-1 B-194 C-1 C-194 C-195 C-196 D-1 F-1 G-1 H-1 H-194 I-1 I-194 I-195 J-1 K-1 L-1 L-194
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol

Details:

Mass: 92.094 Da / Num. of mol.: 18 / Source method: obtained synthetically / Formula: C₃H₈O₃

#3: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 416 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

• Experiment: Method: X-RAY DIFFRACTION / Number of used crystals: 1

Sample preparation

• Crystal: Density Matthews: 2.66 ų/Da / Density % sol: 53.75 %
• Crystal grow: Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 8 ; Details: 200mM Trimethylamine N-oxide, 100MM TRIS-HCL, PH 8, 20% PEG MME 2000, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, pH 8.00

Data collection

• Diffraction: Mean temperature: 77 K
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 31-ID / Wavelength: 0.9793
• Detector: Type: MAR CCD 165 mm / Detector: CCD / Date: Jun 30, 2008
• Radiation: Monochromator: DIAMOND / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9793 Å / Relative weight: 1
• Reflection: Resolution: 2.35→50 Å / Num. obs: 100682 / % possible obs: 99.7 % / Observed criterion σ(I): -0.5 / Redundancy: 6.4 % / B_iso Wilson estimate: 52.606 Ų / R_merge(I) obs: 0.12 / Net I/σ(I): 4
• Reflection shell: Resolution: 2.35→2.43 Å / Redundancy: 5 % / R_merge(I) obs: 0.92 / Mean I/σ(I) obs: 0.5 / % possible all: 98.7

Processing

Software

Name	Version	Classification
SHELXCD		phasing
SHELXD		phasing
SHELXE		model building
RESOLVE		model building
REFMAC	5.2.0019	refinement
HKL-2000		data reduction
HKL-2000		data scaling
RESOLVE		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.35→20 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.919 / SU B: 8.208 / SU ML: 0.196 / Cross valid method: THROUGHOUT / ESU R: 0.322 / ESU R Free: 0.238 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.26524	3000	3 %	RANDOM
Rwork	0.23501	-	-	-
obs	0.23591	96697	99.27 %	-

• 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: 51.596 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.44 Å2	0 Å2	0 Å2
2-	-	-0.22 Å2	0 Å2
3-	-	-	-0.22 Å2

Refinement step

Cycle: LAST / Resolution: 2.35→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13106	0	108	416	13630

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.022	13582
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.249	1.974	18441
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.148	5	1758
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.9	24.695	541
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.548	15	2346
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.964	15	83
X-RAY DIFFRACTION	r_chiral_restr	0.076	0.2	2202
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	9941
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined	0.131	0.3	4994
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined	0.295	0.5	8845
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.148	0.5	1083
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	0.161	0.3	101
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.108	0.5	10
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	2.662	2	8931
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	4.345	3	14047
X-RAY DIFFRACTION	r_scbond_it	4.879	3	5129
X-RAY DIFFRACTION	r_scangle_it	7.713	5	4375
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

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	103	medium positional	0.04	0.1
1	2	B	103	medium positional	0.04	0.1
1	3	C	103	medium positional	0.03	0.1
1	4	D	103	medium positional	0.04	0.1
1	5	E	103	medium positional	0.04	0.1
1	6	F	103	medium positional	0.03	0.1
1	7	G	103	medium positional	0.05	0.1
1	8	H	103	medium positional	0.04	0.1
1	9	I	103	medium positional	0.04	0.1
1	10	J	103	medium positional	0.03	0.1
1	11	K	103	medium positional	0.04	0.1
1	12	L	103	medium positional	0.03	0.1
2	1	A	151	medium positional	0.11	0.1
2	2	B	151	medium positional	0.04	0.1
2	3	C	151	medium positional	0.05	0.1
2	4	D	151	medium positional	0.05	0.1
2	5	E	151	medium positional	0.05	0.1
2	6	F	151	medium positional	0.05	0.1
2	7	G	151	medium positional	0.12	0.1
2	8	H	151	medium positional	0.04	0.1
2	9	I	151	medium positional	0.05	0.1
2	10	J	151	medium positional	0.04	0.1
2	11	K	151	medium positional	0.04	0.1
2	12	L	151	medium positional	0.04	0.1
3	1	A	138	medium positional	0.03	0.1
3	2	B	138	medium positional	0.04	0.1
3	3	C	138	medium positional	0.04	0.1
3	4	D	138	medium positional	0.03	0.1
3	5	E	138	medium positional	0.03	0.1
3	6	F	138	medium positional	0.04	0.1
3	7	G	138	medium positional	0.04	0.1
3	8	H	138	medium positional	0.03	0.1
3	9	I	138	medium positional	0.03	0.1
3	10	J	138	medium positional	0.04	0.1
3	11	K	138	medium positional	0.03	0.1
3	12	L	138	medium positional	0.03	0.1
4	1	A	510	medium positional	0.03	0.1
4	2	B	510	medium positional	0.04	0.1
4	3	C	510	medium positional	0.04	0.1
4	4	D	510	medium positional	0.04	0.1
4	5	E	510	medium positional	0.04	0.1
4	6	F	510	medium positional	0.04	0.1
4	7	G	510	medium positional	0.06	0.1
4	8	H	510	medium positional	0.04	0.1
4	9	I	510	medium positional	0.03	0.1
4	10	J	510	medium positional	0.04	0.1
4	11	K	510	medium positional	0.03	0.1
4	12	L	510	medium positional	0.03	0.1
1	1	A	103	medium thermal	0.29	1.5
1	2	B	103	medium thermal	0.28	1.5
1	3	C	103	medium thermal	0.37	1.5
1	4	D	103	medium thermal	0.28	1.5
1	5	E	103	medium thermal	0.26	1.5
1	6	F	103	medium thermal	0.26	1.5
1	7	G	103	medium thermal	0.28	1.5
1	8	H	103	medium thermal	0.29	1.5
1	9	I	103	medium thermal	0.29	1.5
1	10	J	103	medium thermal	0.29	1.5
1	11	K	103	medium thermal	0.3	1.5
1	12	L	103	medium thermal	0.26	1.5
2	1	A	151	medium thermal	0.24	1.5
2	2	B	151	medium thermal	0.36	1.5
2	3	C	151	medium thermal	0.32	1.5
2	4	D	151	medium thermal	0.32	1.5
2	5	E	151	medium thermal	0.25	1.5
2	6	F	151	medium thermal	0.28	1.5
2	7	G	151	medium thermal	0.26	1.5
2	8	H	151	medium thermal	0.27	1.5
2	9	I	151	medium thermal	0.25	1.5
2	10	J	151	medium thermal	0.26	1.5
2	11	K	151	medium thermal	0.31	1.5
2	12	L	151	medium thermal	0.33	1.5
3	1	A	138	medium thermal	0.26	1.5
3	2	B	138	medium thermal	0.22	1.5
3	3	C	138	medium thermal	0.26	1.5
3	4	D	138	medium thermal	0.25	1.5
3	5	E	138	medium thermal	0.25	1.5
3	6	F	138	medium thermal	0.25	1.5
3	7	G	138	medium thermal	0.22	1.5
3	8	H	138	medium thermal	0.22	1.5
3	9	I	138	medium thermal	0.23	1.5
3	10	J	138	medium thermal	0.27	1.5
3	11	K	138	medium thermal	0.23	1.5
3	12	L	138	medium thermal	0.25	1.5
4	1	A	510	medium thermal	0.26	1.5
4	2	B	510	medium thermal	0.27	1.5
4	3	C	510	medium thermal	0.3	1.5
4	4	D	510	medium thermal	0.22	1.5
4	5	E	510	medium thermal	0.21	1.5
4	6	F	510	medium thermal	0.26	1.5
4	7	G	510	medium thermal	0.22	1.5
4	8	H	510	medium thermal	0.23	1.5
4	9	I	510	medium thermal	0.25	1.5
4	10	J	510	medium thermal	0.26	1.5
4	11	K	510	medium thermal	0.26	1.5
4	12	L	510	medium thermal	0.26	1.5

LS refinement shell

Resolution: 2.35→2.411 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.389	187	-
Rwork	0.341	6584	-
obs	-	-	93.28 %