PDB-7bxc: Crystal structure of Ca_00311 form II

Basic information

• Entry: Database: PDB / ID: 7bxc
• Title: Crystal structure of Ca_00311 form II
• Components: GDSL-like Lipase/Acylhydrolase
• Keywords: HYDROLASE / hydrolase for drugs
• Function / homology: SGNH hydrolase-type esterase domain / GDSL-like Lipase/Acylhydrolase family / SGNH hydrolase superfamily / carboxylic ester hydrolase activity / PHOSPHATE ION / GDSL-like Lipase/Acylhydrolase
• Biological species: Collinsella aerofaciens (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.25 Å
• Authors: Fan, C.P.

Funding support

China, 1items

Organization	Grant number	Country
National Natural Science Foundation of China (NSFC)	31570762	China

• Citation: Journal: To Be Published; Title: Crystal structure of Ca_00311 form II; Authors: Fan, C.P.

History

Deposition	Apr 19, 2020	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Apr 21, 2021	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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

Assembly

Deposited unit

A: GDSL-like Lipase/Acylhydrolase

B: GDSL-like Lipase/Acylhydrolase

C: GDSL-like Lipase/Acylhydrolase

D: GDSL-like Lipase/Acylhydrolase

E: GDSL-like Lipase/Acylhydrolase

F: GDSL-like Lipase/Acylhydrolase

G: GDSL-like Lipase/Acylhydrolase

H: GDSL-like Lipase/Acylhydrolase

I: GDSL-like Lipase/Acylhydrolase

J: GDSL-like Lipase/Acylhydrolase

K: GDSL-like Lipase/Acylhydrolase

L: GDSL-like Lipase/Acylhydrolase

M: GDSL-like Lipase/Acylhydrolase

N: GDSL-like Lipase/Acylhydrolase

O: GDSL-like Lipase/Acylhydrolase

hetero molecules

Summary:

• 368 kDa, 15 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	367,809	45
Polymers	364,959	15
Non-polymers	2,849	30
Water	53,126	2949

1

A: GDSL-like Lipase/Acylhydrolase

B: GDSL-like Lipase/Acylhydrolase

C: GDSL-like Lipase/Acylhydrolase

D: GDSL-like Lipase/Acylhydrolase

E: GDSL-like Lipase/Acylhydrolase

F: GDSL-like Lipase/Acylhydrolase

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 147 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	147,123	18
Polymers	145,984	6
Non-polymers	1,140	12
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	17810 Å2
ΔGint	-176 kcal/mol
Surface area	44130 Å2
Method	PISA

2

G: GDSL-like Lipase/Acylhydrolase

H: GDSL-like Lipase/Acylhydrolase

I: GDSL-like Lipase/Acylhydrolase

J: GDSL-like Lipase/Acylhydrolase

K: GDSL-like Lipase/Acylhydrolase

L: GDSL-like Lipase/Acylhydrolase

hetero molecules

Summary:

• defined by author&software
• 147 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	147,123	18
Polymers	145,984	6
Non-polymers	1,140	12
Water	108	6

Symmetry operations:

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

Calculated values:

Buried area	17790 Å2
ΔGint	-180 kcal/mol
Surface area	43740 Å2
Method	PISA

3

M: GDSL-like Lipase/Acylhydrolase

N: GDSL-like Lipase/Acylhydrolase

O: GDSL-like Lipase/Acylhydrolase

hetero molecules

M: GDSL-like Lipase/Acylhydrolase

N: GDSL-like Lipase/Acylhydrolase

O: GDSL-like Lipase/Acylhydrolase

hetero molecules

Summary:

• defined by author&software
• 147 kDa, 6 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	147,123	18
Polymers	145,984	6
Non-polymers	1,140	12
Water	108	6

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_556	-x,y,-z+1	1

Calculated values:

Buried area	17700 Å2
ΔGint	-178 kcal/mol
Surface area	44010 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	326.437, 109.960, 152.981
Angle α, β, γ (deg.)	90.000, 108.767, 90.000
Int Tables number	5
Space group name H-M	C121
Space group name Hall	C2y
Symmetry operation	#1: x,y,z #2: -x,y,-z #3: x+1/2,y+1/2,z #4: -x+1/2,y+1/2,-z

Components on special symmetry positions

ID	Model	Components
1	1	J-515- HOH
2	1	M-565- HOH
3	1	O-545- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID
1	1
2	1
3	1
4	1
5	1
6	1
7	1
8	1
9	1
10	1
11	1
12	1
13	1
14	1
15	1

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	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ALA	ALA	ALA	ALA	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	0	1
1	2	ASN	ASN	ALA	ALA	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	3 - 38	4 - 39
1	3	ASP	ASP	LEU	LEU	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	41 - 42	42 - 43
1	4	GLY	GLY	PHE	PHE	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	45 - 154	46 - 155
1	5	HIS	HIS	VAL	VAL	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	157 - 172	158 - 173
1	6	PHE	PHE	ALA	ALA	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	176 - 183	177 - 184
1	7	PHE	PHE	PHE	PHE	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	186	187
1	8	PRO	PRO	MET	MET	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	189 - 198	190 - 199
1	9	SER	SER	SER	SER	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	201	202
1	10	SER	SER	LEU	LEU	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	204 - 213	205 - 214
1	11	MET	MET	MET	MET	(chain 'A' and (resid 0 through 1 or resid 3...	A	A	216	217
2	12	ALA	ALA	ALA	ALA	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	0	1
2	13	ASN	ASN	ALA	ALA	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	3 - 38	4 - 39
2	14	ASP	ASP	LEU	LEU	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	41 - 42	42 - 43
2	15	GLY	GLY	PHE	PHE	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	45 - 154	46 - 155
2	16	HIS	HIS	VAL	VAL	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	157 - 172	158 - 173
2	17	PHE	PHE	ALA	ALA	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	176 - 183	177 - 184
2	18	PHE	PHE	PHE	PHE	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	186	187
2	19	PRO	PRO	MET	MET	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	189 - 198	190 - 199
2	20	SER	SER	SER	SER	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	201	202
2	21	SER	SER	LEU	LEU	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	204 - 213	205 - 214
2	22	MET	MET	MET	MET	(chain 'B' and (resid 0 through 1 or resid 3...	B	B	216	217
3	23	ALA	ALA	ALA	ALA	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	0	1
3	24	ASN	ASN	ALA	ALA	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	3 - 38	4 - 39
3	25	ASP	ASP	LEU	LEU	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	41 - 42	42 - 43
3	26	GLY	GLY	PHE	PHE	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	45 - 154	46 - 155
3	27	HIS	HIS	VAL	VAL	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	157 - 172	158 - 173
3	28	PHE	PHE	ALA	ALA	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	176 - 183	177 - 184
3	29	PHE	PHE	PHE	PHE	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	186	187
3	30	PRO	PRO	MET	MET	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	189 - 198	190 - 199
3	31	SER	SER	SER	SER	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	201	202
3	32	SER	SER	LEU	LEU	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	204 - 213	205 - 214
3	33	MET	MET	MET	MET	(chain 'C' and (resid 0 through 1 or resid 3...	C	C	216	217
4	34	ALA	ALA	ALA	ALA	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	0	1
4	35	ASN	ASN	ALA	ALA	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	3 - 38	4 - 39
4	36	ASP	ASP	LEU	LEU	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	41 - 42	42 - 43
4	37	GLY	GLY	PHE	PHE	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	45 - 154	46 - 155
4	38	HIS	HIS	VAL	VAL	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	157 - 172	158 - 173
4	39	PHE	PHE	ALA	ALA	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	176 - 183	177 - 184
4	40	PHE	PHE	PHE	PHE	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	186	187
4	41	PRO	PRO	MET	MET	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	189 - 198	190 - 199
4	42	SER	SER	SER	SER	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	201	202
4	43	SER	SER	LEU	LEU	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	204 - 213	205 - 214
4	44	MET	MET	MET	MET	(chain 'D' and (resid 0 through 1 or resid 3...	D	D	216	217
5	45	ALA	ALA	ALA	ALA	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	0	1
5	46	ASN	ASN	ALA	ALA	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	3 - 38	4 - 39
5	47	ASP	ASP	LEU	LEU	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	41 - 42	42 - 43
5	48	GLY	GLY	PHE	PHE	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	45 - 154	46 - 155
5	49	HIS	HIS	VAL	VAL	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	157 - 172	158 - 173
5	50	PHE	PHE	ALA	ALA	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	176 - 183	177 - 184
5	51	PHE	PHE	PHE	PHE	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	186	187
5	52	PRO	PRO	MET	MET	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	189 - 198	190 - 199
5	53	SER	SER	SER	SER	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	201	202
5	54	SER	SER	LEU	LEU	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	204 - 213	205 - 214
5	55	MET	MET	MET	MET	(chain 'E' and (resid 0 through 1 or resid 3...	E	E	216	217
6	56	ALA	ALA	ALA	ALA	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	0	1
6	57	ASN	ASN	ALA	ALA	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	3 - 38	4 - 39
6	58	ASP	ASP	LEU	LEU	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	41 - 42	42 - 43
6	59	GLY	GLY	PHE	PHE	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	45 - 154	46 - 155
6	60	HIS	HIS	VAL	VAL	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	157 - 172	158 - 173
6	61	PHE	PHE	ALA	ALA	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	176 - 183	177 - 184
6	62	PHE	PHE	PHE	PHE	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	186	187
6	63	PRO	PRO	MET	MET	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	189 - 198	190 - 199
6	64	SER	SER	SER	SER	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	201	202
6	65	SER	SER	LEU	LEU	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	204 - 213	205 - 214
6	66	MET	MET	MET	MET	(chain 'F' and (resid 0 through 1 or resid 3...	F	F	216	217
7	67	ALA	ALA	ALA	ALA	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	0	1
7	68	ASN	ASN	ALA	ALA	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	3 - 38	4 - 39
7	69	ASP	ASP	LEU	LEU	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	41 - 42	42 - 43
7	70	GLY	GLY	PHE	PHE	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	45 - 154	46 - 155
7	71	HIS	HIS	VAL	VAL	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	157 - 172	158 - 173
7	72	PHE	PHE	ALA	ALA	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	176 - 183	177 - 184
7	73	PHE	PHE	PHE	PHE	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	186	187
7	74	PRO	PRO	MET	MET	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	189 - 198	190 - 199
7	75	SER	SER	SER	SER	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	201	202
7	76	SER	SER	LEU	LEU	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	204 - 213	205 - 214
7	77	MET	MET	MET	MET	(chain 'G' and (resid 0 through 1 or resid 3...	G	G	216	217
8	78	ALA	ALA	ALA	ALA	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	0	1
8	79	ASN	ASN	ALA	ALA	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	3 - 38	4 - 39
8	80	ASP	ASP	LEU	LEU	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	41 - 42	42 - 43
8	81	GLY	GLY	PHE	PHE	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	45 - 154	46 - 155
8	82	HIS	HIS	VAL	VAL	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	157 - 172	158 - 173
8	83	PHE	PHE	ALA	ALA	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	176 - 183	177 - 184
8	84	PHE	PHE	PHE	PHE	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	186	187
8	85	PRO	PRO	MET	MET	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	189 - 198	190 - 199
8	86	SER	SER	SER	SER	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	201	202
8	87	SER	SER	LEU	LEU	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	204 - 213	205 - 214
8	88	MET	MET	MET	MET	(chain 'H' and (resid 0 through 1 or resid 3...	H	H	216	217
9	89	ALA	ALA	ALA	ALA	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	0	1
9	90	ASN	ASN	ALA	ALA	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	3 - 38	4 - 39
9	91	ASP	ASP	LEU	LEU	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	41 - 42	42 - 43
9	92	GLY	GLY	PHE	PHE	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	45 - 154	46 - 155
9	93	HIS	HIS	VAL	VAL	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	157 - 172	158 - 173
9	94	PHE	PHE	ALA	ALA	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	176 - 183	177 - 184
9	95	PHE	PHE	PHE	PHE	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	186	187
9	96	PRO	PRO	MET	MET	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	189 - 198	190 - 199
9	97	SER	SER	SER	SER	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	201	202
9	98	SER	SER	LEU	LEU	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	204 - 213	205 - 214
9	99	MET	MET	MET	MET	(chain 'I' and (resid 0 through 1 or resid 3...	I	I	216	217
10	100	ALA	ALA	ALA	ALA	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	0	1
10	101	ASN	ASN	ALA	ALA	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	3 - 38	4 - 39
10	102	ASP	ASP	LEU	LEU	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	41 - 42	42 - 43
10	103	GLY	GLY	PHE	PHE	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	45 - 154	46 - 155
10	104	HIS	HIS	VAL	VAL	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	157 - 172	158 - 173
10	105	PHE	PHE	ALA	ALA	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	176 - 183	177 - 184
10	106	PHE	PHE	PHE	PHE	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	186	187
10	107	PRO	PRO	MET	MET	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	189 - 198	190 - 199
10	108	SER	SER	SER	SER	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	201	202
10	109	SER	SER	LEU	LEU	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	204 - 213	205 - 214
10	110	MET	MET	MET	MET	(chain 'J' and (resid 0 through 1 or resid 3...	J	J	216	217
11	111	ALA	ALA	ALA	ALA	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	0	1
11	112	ASN	ASN	ALA	ALA	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	3 - 38	4 - 39
11	113	ASP	ASP	LEU	LEU	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	41 - 42	42 - 43
11	114	GLY	GLY	PHE	PHE	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	45 - 154	46 - 155
11	115	HIS	HIS	VAL	VAL	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	157 - 172	158 - 173
11	116	PHE	PHE	ALA	ALA	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	176 - 183	177 - 184
11	117	PHE	PHE	PHE	PHE	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	186	187
11	118	PRO	PRO	MET	MET	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	189 - 198	190 - 199
11	119	SER	SER	SER	SER	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	201	202
11	120	SER	SER	LEU	LEU	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	204 - 213	205 - 214
11	121	MET	MET	MET	MET	(chain 'K' and (resid 0 through 1 or resid 3...	K	K	216	217
12	122	ALA	ALA	ALA	ALA	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	0	1
12	123	ASN	ASN	ALA	ALA	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	3 - 38	4 - 39
12	124	ASP	ASP	LEU	LEU	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	41 - 42	42 - 43
12	125	GLY	GLY	PHE	PHE	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	45 - 154	46 - 155
12	126	HIS	HIS	VAL	VAL	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	157 - 172	158 - 173
12	127	PHE	PHE	ALA	ALA	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	176 - 183	177 - 184
12	128	PHE	PHE	PHE	PHE	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	186	187
12	129	PRO	PRO	MET	MET	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	189 - 198	190 - 199
12	130	SER	SER	SER	SER	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	201	202
12	131	SER	SER	LEU	LEU	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	204 - 213	205 - 214
12	132	MET	MET	MET	MET	(chain 'L' and (resid 0 through 1 or resid 3...	L	L	216	217
13	133	ALA	ALA	ALA	ALA	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	0	1
13	134	ASN	ASN	ALA	ALA	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	3 - 38	4 - 39
13	135	ASP	ASP	LEU	LEU	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	41 - 42	42 - 43
13	136	GLY	GLY	PHE	PHE	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	45 - 154	46 - 155
13	137	HIS	HIS	VAL	VAL	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	157 - 172	158 - 173
13	138	PHE	PHE	ALA	ALA	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	176 - 183	177 - 184
13	139	PHE	PHE	PHE	PHE	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	186	187
13	140	PRO	PRO	MET	MET	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	189 - 198	190 - 199
13	141	SER	SER	SER	SER	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	201	202
13	142	SER	SER	LEU	LEU	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	204 - 213	205 - 214
13	143	MET	MET	MET	MET	(chain 'M' and (resid 0 through 1 or resid 3...	M	M	216	217
14	144	ALA	ALA	ALA	ALA	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	0	1
14	145	ASN	ASN	ALA	ALA	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	3 - 38	4 - 39
14	146	ASP	ASP	LEU	LEU	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	41 - 42	42 - 43
14	147	GLY	GLY	PHE	PHE	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	45 - 154	46 - 155
14	148	HIS	HIS	VAL	VAL	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	157 - 172	158 - 173
14	149	PHE	PHE	ALA	ALA	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	176 - 183	177 - 184
14	150	PHE	PHE	PHE	PHE	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	186	187
14	151	PRO	PRO	MET	MET	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	189 - 198	190 - 199
14	152	SER	SER	SER	SER	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	201	202
14	153	SER	SER	LEU	LEU	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	204 - 213	205 - 214
14	154	MET	MET	MET	MET	(chain 'N' and (resid 0 through 1 or resid 3...	N	N	216	217
15	155	ALA	ALA	ALA	ALA	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	0	1
15	156	ASN	ASN	ALA	ALA	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	3 - 38	4 - 39
15	157	ASP	ASP	LEU	LEU	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	41 - 42	42 - 43
15	158	GLY	GLY	PHE	PHE	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	45 - 154	46 - 155
15	159	HIS	HIS	VAL	VAL	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	157 - 172	158 - 173
15	160	PHE	PHE	ALA	ALA	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	176 - 183	177 - 184
15	161	PHE	PHE	PHE	PHE	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	186	187
15	162	PRO	PRO	MET	MET	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	189 - 198	190 - 199
15	163	SER	SER	SER	SER	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	201	202
15	164	SER	SER	LEU	LEU	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	204 - 213	205 - 214
15	165	MET	MET	MET	MET	(chain 'O' and (resid 0 through 1 or resid 3...	O	O	216	217

Components

#1: Protein

A B C D E F G H I J K L M N O
GDSL-like Lipase/Acylhydrolase / Ca_03110

Details:

Mass: 24330.625 Da / Num. of mol.: 15
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Collinsella aerofaciens (bacteria) / Gene: NCTC11838_00845 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A381K2L8

#2: Chemical

A-301 A-302 B-301 B-302 C-301 C-302 D-301 D-302 E-301 E-302 F-301 F-302 G-301 G-302 H-301 H-302 H-303 I-301 I-302 J-301 ...
ChemComp-PO4 / PHOSPHATE ION

Details:

Mass: 94.971 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: PO₄

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 2949 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.57 ų/Da / Density % sol: 65.5 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 ; Details: 0.8M sodium phosphate monobasic, 0.8M potassium phosphate monobasic

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.9793 Å
• Detector: Type: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Jan 1, 2020
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.9793 Å / Relative weight: 1
• Reflection: Resolution: 2.25→48.28 Å / Num. obs: 241753 / % possible obs: 99.6 % / Redundancy: 7 % / B_iso Wilson estimate: 21.89 Ų / CC_1/2: 0.986 / R_merge(I) obs: 0.239 / R_pim(I) all: 0.097 / R_rim(I) all: 0.258 / R_sym value: 0.239 / Net I/av σ(I): 7.5 / Net I/σ(I): 7.5
• Reflection shell: Resolution: 2.25→2.29 Å / Redundancy: 6.6 % / R_merge(I) obs: 1.179 / Mean I/σ(I) obs: 2 / Num. unique obs: 11679 / CC_1/2: 0.677 / R_pim(I) all: 0.496 / R_rim(I) all: 1.282 / R_sym value: 1.179 / % possible all: 97.8

Processing

Software

Name	Version	Classification
PHENIX	1.15.2_3472	refinement
XDS		data reduction
Aimless		data scaling
PHENIX		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4XT1

4xt1

Resolution: 2.25→48.28 Å / SU ML: 0.2291 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 19.7084

	Rfactor	Num. reflection	% reflection
Rfree	0.2012	12139	5.02 %
Rwork	0.1645	-	-
obs	0.1663	241609	99.56 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
• Displacement parameters: B_iso mean: 27.4 Ų

Refinement step

Cycle: LAST / Resolution: 2.25→48.28 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25265	0	150	2949	28364

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0025	25970
X-RAY DIFFRACTION	f_angle_d	0.5379	35289
X-RAY DIFFRACTION	f_chiral_restr	0.0442	3824
X-RAY DIFFRACTION	f_plane_restr	0.0033	4655
X-RAY DIFFRACTION	f_dihedral_angle_d	2.7882	15345

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.25-2.28	0.311	371	0.2583	7319	X-RAY DIFFRACTION	96.11
2.28-2.3	0.29	388	0.224	7661	X-RAY DIFFRACTION	99.91
2.3-2.33	0.2581	403	0.2175	7660	X-RAY DIFFRACTION	99.93
2.33-2.36	0.2643	424	0.2115	7620	X-RAY DIFFRACTION	99.94
2.36-2.39	0.2468	435	0.2041	7659	X-RAY DIFFRACTION	99.89
2.39-2.42	0.261	375	0.207	7634	X-RAY DIFFRACTION	99.94
2.42-2.46	0.2489	411	0.1979	7637	X-RAY DIFFRACTION	99.94
2.46-2.49	0.2408	423	0.1998	7663	X-RAY DIFFRACTION	99.94
2.49-2.53	0.2443	408	0.2006	7585	X-RAY DIFFRACTION	99.9
2.53-2.58	0.235	406	0.1918	7649	X-RAY DIFFRACTION	99.91
2.58-2.62	0.2344	382	0.1919	7676	X-RAY DIFFRACTION	99.9
2.62-2.67	0.2346	390	0.1924	7664	X-RAY DIFFRACTION	99.85
2.67-2.72	0.2512	428	0.1871	7605	X-RAY DIFFRACTION	99.75
2.72-2.77	0.2263	397	0.1807	7688	X-RAY DIFFRACTION	99.81
2.77-2.83	0.227	406	0.1782	7641	X-RAY DIFFRACTION	99.75
2.83-2.9	0.2203	428	0.1754	7646	X-RAY DIFFRACTION	99.73
2.9-2.97	0.214	412	0.1649	7605	X-RAY DIFFRACTION	99.66
2.97-3.05	0.1951	395	0.1648	7648	X-RAY DIFFRACTION	99.27
3.05-3.14	0.2206	377	0.1699	7409	X-RAY DIFFRACTION	96.44
3.14-3.24	0.2188	393	0.1723	7705	X-RAY DIFFRACTION	99.96
3.24-3.36	0.1986	417	0.1663	7640	X-RAY DIFFRACTION	99.99
3.36-3.5	0.1952	379	0.1572	7702	X-RAY DIFFRACTION	99.89
3.5-3.65	0.1684	403	0.1386	7691	X-RAY DIFFRACTION	99.98
3.65-3.85	0.1627	398	0.1341	7702	X-RAY DIFFRACTION	99.94
3.85-4.09	0.1328	401	0.1171	7714	X-RAY DIFFRACTION	99.83
4.09-4.4	0.1442	398	0.1135	7701	X-RAY DIFFRACTION	99.83
4.4-4.85	0.1368	401	0.1262	7689	X-RAY DIFFRACTION	99.61
4.85-5.55	0.1705	442	0.1402	7694	X-RAY DIFFRACTION	99.62
5.55-6.98	0.1889	393	0.1678	7682	X-RAY DIFFRACTION	98.78
6.98-48.28	0.2043	455	0.1694	7881	X-RAY DIFFRACTION	99.8

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	2.99650205404	0.524548807359	-0.200006765026	1.50934098993	0.233318364404	2.30060747283	-0.116387870304	-0.208609278756	0.0456890958805	0.393119222809	-0.0423149905417	0.118374830752	-0.0435848725808	-0.124906073387	0.106038504107	0.265081784194	0.00218596993265	0.00249819110118	0.100788904004	0.0214034219701	0.131662391933	51.2901519443	-16.3409968528	74.762982536
2	5.01749252381	-0.670133693458	0.287296914435	4.02337996321	-2.49338765939	4.37374944666	0.0760118911672	-0.199307271204	0.316316665887	0.616043981789	-0.254254641719	-0.0247134367908	-0.240883778132	0.218623144706	0.178997207276	0.284275758823	0.00165203987661	-0.03250860567	0.0958640318895	0.000215562740872	0.174099404919	62.9168925289	-19.1596762346	76.8617318167
3	2.15380423314	0.00404351829549	0.0716922549977	1.03209928402	-0.0013327522943	0.715940095959	-0.0390474484534	0.0459803027137	-0.00217864838488	0.0366837412482	-0.00936842443312	-0.0191177670672	0.0697233179454	-0.00594316616537	0.0335487576731	0.163303560496	-0.00615437338625	0.00461220888188	0.0702430539499	-0.00271185372894	0.107885618173	52.3434152587	-17.1920854253	59.3418842922
4	3.49474025881	2.54420313339	0.187253422597	2.74174836821	0.111835289752	1.40968945702	0.0210036825284	0.0206287181809	-0.191113053618	0.0432659357203	0.0230370121699	-0.235930303856	0.141533412797	0.154000084237	-0.0555123949046	0.182640465327	0.0230736120749	0.00684486139436	0.092523300902	-0.00540107543979	0.150378949921	63.5097087124	-23.1827441475	55.7119961627
5	3.13437776802	-0.282415066231	-0.158567435244	0.69649565387	-0.102194339405	0.651324216319	-0.00989323555014	-0.0985546754159	-0.222507678659	0.0560740836198	0.031287393297	0.0497580712	0.17463762426	-0.0830584783672	-0.0404982723976	0.209212339506	-0.0298411158253	-0.00184651395409	0.105970617783	0.0130384660821	0.163046938001	42.6029604918	-27.0699822156	65.7575538553
6	1.93024438579	-0.922725112185	-0.307529288506	1.53189110682	0.124295393958	1.24380921703	-0.0533049787356	0.15356344684	-0.188253539247	0.112937870929	0.00787337125824	0.0753191442296	0.404852444289	-0.117441405668	0.0303120829694	0.27110479763	-0.0373896572859	0.00782218581169	0.0729912602977	0.00552227045481	0.17575606211	48.956625502	-31.536331999	65.4534527496
7	1.67108611084	-0.0752895084517	-1.40753182455	1.37795999316	-0.127893001596	2.2017197303	-0.0259478300641	-0.162074809534	-0.159861589149	0.381709556982	-0.0272241927224	-0.228416866663	0.266829969023	0.480463786995	0.205257444705	0.354055700168	0.0766561289846	-0.118062631017	-0.0858533209051	0.0973790775881	0.188126720594	61.3121352746	-27.9868633449	76.2961097535
8	2.56259390502	-0.0379713479172	-0.876191936143	4.49136031826	-1.753737698	2.49999445733	-0.0671819494062	-0.11006798926	-0.230564913409	0.13394971566	0.0412572980719	-0.311528926567	-0.000946300926691	0.244806698577	0.0622947590492	0.140160140252	-0.0243823734791	-0.0231130173684	0.173297124418	-0.072477856331	0.143665589562	60.4705794228	-29.6445613159	28.8327861952
9	0.515542249869	0.134610449056	0.0399136618154	0.848283053706	-0.0352980954034	1.29183568286	-0.0498997635892	0.105837839979	-0.0358546876365	-0.0688686395459	0.0292669578162	0.0212118713927	0.0561041041256	-0.0476676946146	0.0228679359842	0.136878557577	-0.0305293283124	-0.00337003960335	0.123961181685	-0.0343282891239	0.139794491013	49.6662212825	-21.9313775075	30.8858657872
10	1.2707917247	-0.42780812663	0.152366122212	1.48912329944	-0.562810001919	2.27707853595	-0.0139566360256	0.0890141275524	-0.125743349564	0.00814148150206	-0.0375802140709	0.200592679952	0.223442607343	-0.286158077852	0.0445079254276	0.183517124684	-0.0729504132189	-0.00812560178332	0.150829695221	-0.0793522149358	0.203636676476	42.6111496574	-31.975192073	29.4423002123
11	1.6507199799	-2.09501858624	1.73890905077	5.24116242546	-3.81580620795	4.79289472569	0.0485421791701	0.329060121576	-0.0693077705869	-0.532930815441	-0.0623366177247	-0.14766451701	0.166800173748	0.158206710426	-0.0335015355528	0.216161561361	-0.0595458442993	-0.00829355866959	0.254306768841	-0.0722462475771	0.166565801441	51.9768675711	-30.1451957025	16.0736667399
12	2.53631666568	0.180821935653	0.263358150447	2.48952200595	0.389667339991	2.6467572436	-0.049679828389	-0.156613236617	0.373734321932	0.0928131216523	0.0387026081451	0.144026556422	-0.422449739579	-0.23516293429	0.0710397364037	0.199826189783	0.0549353173819	-0.0154393344937	0.1484150213	0.0236668030455	0.238520227015	34.7242464171	18.3936810269	46.4053276704
13	4.93731921999	0.585947155725	3.22265680405	2.49032145031	-1.30072063714	3.31718906917	-0.0918395667878	0.159204199733	0.203383265233	-0.0173926938988	0.143262068813	0.511450342737	-0.297953745224	-0.288960075234	-0.0318682327867	0.194153432861	0.061141699024	-0.0391692788435	0.243658006693	0.0384963245416	0.250339484089	27.7118707425	17.230929734	36.8770344117
14	2.17467093187	0.309760833825	0.826918463278	1.130170165	0.699646247632	1.90837058323	-0.0527449147277	0.00357979384607	0.0593889971269	-0.108144372261	0.00250808643229	-0.052191958674	-0.0841667073058	-0.0907216201237	0.040528992929	0.144853572788	-0.00865882476165	-0.000399881563318	0.102671065433	0.0129782355229	0.128920946751	42.2104776935	6.04191226033	41.1554195912
15	0.891466242476	0.289782502217	-0.199201414213	1.15856062578	0.257621042894	0.749641096257	-0.0506357454653	0.173432661356	0.164606895498	-0.123137071382	0.0215324334046	0.0535606914475	-0.198065599325	0.0286489751977	0.0524510384365	0.188811198258	0.0027137502777	0.000219695969521	0.0993320192227	0.0398951767685	0.142352361978	48.2681951832	13.706662422	37.2011051415
16	1.72780327595	-0.240844286823	0.369939041023	1.37464756031	0.618955257735	3.39849039513	-0.0173859775812	0.238433503996	0.286423126144	-0.155894378159	0.00722235372393	-0.108590384547	-0.350488547846	0.186475957937	0.0085581667322	0.293037517777	-0.0228956148258	0.0179258511249	0.11516790938	0.0772040951563	0.24360694175	48.4662665626	22.4840711883	35.39756601
17	1.85475400288	0.706483386649	1.27316992995	2.70613415658	2.22181689606	4.00803496524	-0.104496504684	0.273967053267	0.389335573325	-0.321794877928	0.00802932235151	0.313958503894	-0.59987059998	-0.472555114029	0.0693359669825	0.293806588624	0.0760896041201	-0.0420928483861	0.25483062861	0.128073520982	0.317626045626	32.327369418	23.1149584757	32.2287413041
18	2.21723003576	0.198342431988	-0.0504419062877	3.1732632529	0.81293314207	2.91660370304	0.0236194237245	0.358285318352	0.0734213992047	-0.291609744278	-0.0175796643059	0.0792841666278	0.0434527775422	-0.325169437953	0.0330986261047	0.115804212517	0.0175153914007	-0.0152804826601	0.251770444227	0.0130042340318	0.208293697664	22.6002644934	-0.782537159209	38.8947438284
19	0.878277880966	0.113892940411	0.177971055056	0.744300115611	-0.245192580921	0.499037068005	-0.010797482883	0.0767677055001	0.0546372967734	0.0433565996255	0.0184516888815	0.0783568533836	-0.0443643916061	-0.0810757836314	-0.0032231698487	0.145338200609	-0.00841016206965	0.00417398035398	0.165769049673	0.00614020084336	0.177315816072	30.6016752139	0.479207493052	47.2888428146
20	1.2139300223	0.390453662546	0.431153978808	0.997125346946	-0.687385890349	1.13150959898	-0.0268889749651	-0.101451642287	-0.0495503785224	0.0226062136839	0.0151062043009	0.101789931059	0.0608314038548	-0.33615385606	-0.00323478585357	0.12267381038	-0.0130933684487	0.0186164964911	0.178512165866	-0.0147843840905	0.15842756291	32.6284889187	-12.4591388217	53.5911035459
21	2.35131359918	0.620829473848	-0.219042833736	5.78886737449	-1.03756900452	4.82845639158	0.0890709761971	-0.375157276419	0.79120258337	0.343359882465	-0.420206764558	0.340903868526	-0.622227242638	0.0394077290637	0.332718443153	0.223810037035	-0.0197335951218	0.025915199164	0.15665177402	-0.0449656121804	0.293979890608	34.8244043697	9.97055618035	60.8590712161
22	0.828608479679	-0.253095294376	-0.0499087330413	1.56333264586	1.87021255479	2.25913989357	-0.00900927663128	0.166068724109	-0.15261462253	0.0629602760117	-0.148429079575	0.178411909436	0.0875060486403	-0.353819426274	0.185581088261	0.13483750802	-0.0440511064782	0.0184959894591	0.198372609788	-0.01694865443	0.180246714267	23.3421931444	-16.2127906427	44.7379431578
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96	1.90241693802	-1.86220244804	1.12084176612	8.76664793717	-3.10947540145	3.52366550842	-0.110900019458	-0.441077689847	0.444542317148	0.364669590664	0.215524482202	0.0587859922546	-0.441558464765	-0.00751342463837	-0.134369857289	0.251302947128	0.0185664430337	0.0159171094114	0.354144910635	-0.181385349527	0.331756832868	-25.7504622477	13.4729786221	101.931072226
97	2.57694214512	0.546086050443	0.692688030767	2.00717912807	0.42121717064	3.136012002	0.0340789635216	0.075890047168	0.436752137569	0.124120345126	0.0579403225164	-0.0269230518262	-0.309203835501	0.0201639799076	-0.078320519646	0.1630310837	0.00226759198337	0.0310764603044	0.240561894246	-0.00126805527982	0.324695636284	-4.0332174155	7.67239632589	60.2003504338
98	2.77626874145	0.596045854762	-0.156354966265	1.00451586413	-0.0804640289416	4.37778831618	0.107199482654	0.232834420141	0.292592257945	0.012610644418	0.0153627193314	0.0714048271564	-0.26059417957	-0.210934509102	-0.0611138701568	0.13183194097	0.0189995709027	0.0204643205259	0.282686501631	0.0145592622595	0.235594165743	-1.91750566976	2.58382415771	49.5210216129
99	1.80075766401	1.06468762021	-0.878448861469	1.86577603663	1.13617076719	2.75579728297	0.17961931043	-0.171686673244	0.067682035761	0.122400145409	0.0867596279792	0.0113722114028	0.0357162398963	-0.174322097726	-0.201148509391	0.123013206064	-0.0286116509606	-0.00922010857324	0.246470302824	-0.00746190578885	0.188467959199	-12.7579407168	-2.45804053425	70.9306512494
100	0.975519857976	-0.106702203785	-0.156754490322	0.448981331013	0.00720764694588	0.942006082503	0.0249605830429	-0.014810127769	0.0712212275622	-0.0104495608821	0.0215955699301	-0.0481851264234	0.0439030956966	0.0991740258974	-0.0643338867597	0.113711471497	-0.0174328837707	0.000482298454207	0.205477999188	-0.0224590978398	0.200484761494	-4.84817421989	-7.55758338615	64.8848062151
101	1.328834006	-0.0947762674235	-0.755779771093	2.03126891767	-0.0510855006775	0.93073870073	0.0438621545207	-0.291766460126	0.0166238674589	0.0526742287664	-0.0962005972635	-0.289954335714	-0.0190900891071	0.215573980558	0.0372456021631	0.0981541644827	0.00621624729831	-0.0277392670548	0.297596416499	-0.014977805877	0.268757672878	5.85485444265	-5.25589537411	68.0463882971
102	1.73974558678	-0.535252416812	-0.654954649211	4.70840411536	2.83538268411	4.12801241963	-0.00193981443971	0.194504579105	-0.00991967169386	-0.246792876257	-0.0188087753493	0.0269700059007	-0.18836620092	0.0473447105188	-0.0340586765521	0.122176063895	0.00956482070755	0.0222919865638	0.288998082303	0.0139234122996	0.246317571722	5.96250404063	-0.181656254285	52.5514563803
103	5.01731481258	-0.33861850749	-0.256534855402	2.40465062498	-0.387344071345	1.88156296082	-0.0328417560502	0.0623169208138	-0.287797338925	0.229862941749	0.0254206586135	0.210629158854	0.288005474244	-0.354260027851	0.0281235736253	0.244760100358	-0.0767179838624	-0.0346027828721	0.231285958466	-0.0206214466876	0.19636888445	-35.3903846665	-36.7266604139	68.9295009303
104	8.28345998666	1.26103335743	0.906055910463	5.9957165221	-0.579748827509	6.76779573721	-0.124217394363	-0.385505142978	-0.250232519673	-0.0114688100171	0.332815735669	0.0092873674255	0.308094365743	-0.489633218755	-0.0802820727202	0.289893308557	-0.0654242980265	-0.0358305121741	0.273226968447	0.0321908582416	0.258637576068	-38.7664508369	-41.2538114496	74.4452667457
105	3.90599064991	-1.34973682089	1.07905869942	4.23787517302	1.70773444178	3.35728773316	0.125110722168	0.0285011915662	-0.434735415959	-0.0160180680745	0.107714235382	0.0328675182905	0.609122107995	-0.109488515417	-0.221552027234	0.291721405547	-0.0283732557987	-0.0310385126356	0.182139730468	0.0112336315668	0.248960694949	-28.0985041133	-44.4278637525	64.9406991213
106	2.10104850655	-0.610703459824	-0.269288120628	0.938139621057	-0.434217900715	0.514827942661	0.0034975366045	0.0345371748249	-0.00493023857845	0.0652570350462	0.0415007156058	0.00558194376208	0.10302412632	-0.0236548026141	-0.059194334495	0.167122799602	-0.012609641784	-0.0386007693597	0.220445772383	-0.0160342445518	0.171701347705	-28.1723978128	-25.6993960901	67.2623469073
107	1.31381432291	-0.0714960312905	0.300509845172	0.488301855958	-0.435534165299	0.952249123136	0.00919837839338	0.318623883749	0.0485198186132	-0.0741783719597	0.033386017739	-0.00429185912393	0.126216137798	-0.21360789724	-0.066156084251	0.187360532568	-0.0242201680137	-0.0399554068767	0.215912375144	-0.00191001938223	0.146755727533	-34.2191079307	-21.4064209965	57.8577502421
108	2.81764186897	4.02822913932	1.04457350442	6.30395749865	1.42065043993	7.56812780907	0.00273295207104	0.0397774859335	-0.756619766391	0.00720125495895	0.195393934125	-1.14365885113	0.522060912743	0.805406078137	0.0311546356251	0.182700081093	0.0651896128469	-0.0443292261812	0.34742033383	-0.071093218872	0.334632222306	-12.7834332832	-31.3804383936	58.7327201486
109	1.5886499056	-0.0431123902748	-0.808670282898	0.850711673606	0.512248886448	1.01393890608	-0.10279519932	0.229581962973	-0.204615886502	0.00450971166686	0.0376970922258	0.271163666652	0.247707994524	-0.292139864811	0.0220238731866	0.154666144536	-0.0461134418892	-0.0736285392313	0.33947426269	-0.0077160215706	0.228194142314	-45.3227559915	-27.9596974071	61.3460165623
110	2.77010717543	-0.771010505388	-3.01596805933	1.9156915568	1.53345855777	3.82397388874	-0.0326161471251	0.100377290196	0.236491985112	-0.333151323182	0.136926427768	0.150268098982	0.0103483809299	-0.328937579462	-0.135036379752	0.241211691148	-0.0493661943831	-0.0637574136592	0.377914830802	0.0203484518937	0.185710244714	-39.6328218042	-25.4162458158	50.893793499
111	3.11039025038	-0.0859515119183	-1.89424581531	1.01019680659	-0.137552520252	2.27462399636	-0.0997572443473	0.414695075968	-0.480856355166	-0.092767388451	-0.0475818609846	0.218123812192	0.429402286577	-0.423104353228	0.0954542150772	0.219310013567	-0.0721347763449	-0.083277826973	0.324276248744	-0.0113692426385	0.245735998534	-42.5629230422	-35.7343802715	59.1878793377
112	5.09160505318	-1.44057650524	-2.0445255845	1.96358986507	1.1075974275	2.19307855803	0.0227249116781	0.356338475384	-0.353002471681	-0.164849138532	-0.0271521520949	0.216157067716	0.423616734215	-0.13590968295	0.00536329466748	0.363588330825	-0.0549265364988	-0.0760115490306	0.208718563171	-0.0686027351199	0.237946017118	-32.8475337943	-44.4500404348	57.4892249691

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 33 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 34 through 51 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 52 through 105 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 106 through 132 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 133 through 155 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 156 through 198 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 199 through 219 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 0 through 33 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 34 through 155 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 156 through 198 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 199 through 219 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 0 through 33 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 34 through 51 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 52 through 92 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 93 through 155 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 156 through 198 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 199 through 219 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 0 through 33 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 34 through 92 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 93 through 122 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 123 through 132 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 133 through 155 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 156 through 176 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 177 through 198 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 199 through 219 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 0 through 33 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 34 through 51 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 52 through 92 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 93 through 122 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 123 through 132 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 133 through 155 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 156 through 176 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 177 through 198 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 199 through 219 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 0 through 33 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 34 through 51 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 52 through 122 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 123 through 132 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 133 through 155 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 156 through 176 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 177 through 219 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 0 through 33 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 34 through 51 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 52 through 105 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 106 through 132 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 133 through 155 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 156 through 176 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 177 through 198 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 199 through 219 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 0 through 22 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 23 through 33 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 34 through 51 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 52 through 92 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 93 through 105 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 106 through 132 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 133 through 155 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 156 through 176 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 177 through 219 )
59	X-RAY DIFFRACTION	59	chain 'I' and (resid 0 through 33 )
60	X-RAY DIFFRACTION	60	chain 'I' and (resid 34 through 51 )
61	X-RAY DIFFRACTION	61	chain 'I' and (resid 52 through 105 )
62	X-RAY DIFFRACTION	62	chain 'I' and (resid 106 through 132 )
63	X-RAY DIFFRACTION	63	chain 'I' and (resid 133 through 155 )
64	X-RAY DIFFRACTION	64	chain 'I' and (resid 156 through 198 )
65	X-RAY DIFFRACTION	65	chain 'I' and (resid 199 through 219 )
66	X-RAY DIFFRACTION	66	chain 'J' and (resid 0 through 22 )
67	X-RAY DIFFRACTION	67	chain 'J' and (resid 23 through 33 )
68	X-RAY DIFFRACTION	68	chain 'J' and (resid 34 through 105 )
69	X-RAY DIFFRACTION	69	chain 'J' and (resid 106 through 122 )
70	X-RAY DIFFRACTION	70	chain 'J' and (resid 123 through 132 )
71	X-RAY DIFFRACTION	71	chain 'J' and (resid 133 through 155 )
72	X-RAY DIFFRACTION	72	chain 'J' and (resid 156 through 198 )
73	X-RAY DIFFRACTION	73	chain 'J' and (resid 199 through 217 )
74	X-RAY DIFFRACTION	74	chain 'K' and (resid 0 through 33 )
75	X-RAY DIFFRACTION	75	chain 'K' and (resid 34 through 51 )
76	X-RAY DIFFRACTION	76	chain 'K' and (resid 52 through 105 )
77	X-RAY DIFFRACTION	77	chain 'K' and (resid 106 through 132 )
78	X-RAY DIFFRACTION	78	chain 'K' and (resid 133 through 155 )
79	X-RAY DIFFRACTION	79	chain 'K' and (resid 156 through 198 )
80	X-RAY DIFFRACTION	80	chain 'K' and (resid 199 through 219 )
81	X-RAY DIFFRACTION	81	chain 'L' and (resid 0 through 33 )
82	X-RAY DIFFRACTION	82	chain 'L' and (resid 34 through 51 )
83	X-RAY DIFFRACTION	83	chain 'L' and (resid 52 through 122 )
84	X-RAY DIFFRACTION	84	chain 'L' and (resid 123 through 132 )
85	X-RAY DIFFRACTION	85	chain 'L' and (resid 133 through 155 )
86	X-RAY DIFFRACTION	86	chain 'L' and (resid 156 through 198 )
87	X-RAY DIFFRACTION	87	chain 'L' and (resid 199 through 219 )
88	X-RAY DIFFRACTION	88	chain 'M' and (resid 0 through 22 )
89	X-RAY DIFFRACTION	89	chain 'M' and (resid 23 through 33 )
90	X-RAY DIFFRACTION	90	chain 'M' and (resid 34 through 92 )
91	X-RAY DIFFRACTION	91	chain 'M' and (resid 93 through 105 )
92	X-RAY DIFFRACTION	92	chain 'M' and (resid 106 through 122 )
93	X-RAY DIFFRACTION	93	chain 'M' and (resid 123 through 155 )
94	X-RAY DIFFRACTION	94	chain 'M' and (resid 156 through 176 )
95	X-RAY DIFFRACTION	95	chain 'M' and (resid 177 through 198 )
96	X-RAY DIFFRACTION	96	chain 'M' and (resid 199 through 219 )
97	X-RAY DIFFRACTION	97	chain 'N' and (resid 0 through 33 )
98	X-RAY DIFFRACTION	98	chain 'N' and (resid 34 through 51 )
99	X-RAY DIFFRACTION	99	chain 'N' and (resid 52 through 71 )
100	X-RAY DIFFRACTION	100	chain 'N' and (resid 72 through 155 )
101	X-RAY DIFFRACTION	101	chain 'N' and (resid 156 through 198 )
102	X-RAY DIFFRACTION	102	chain 'N' and (resid 199 through 219 )
103	X-RAY DIFFRACTION	103	chain 'O' and (resid 0 through 22 )
104	X-RAY DIFFRACTION	104	chain 'O' and (resid 23 through 33 )
105	X-RAY DIFFRACTION	105	chain 'O' and (resid 34 through 51 )
106	X-RAY DIFFRACTION	106	chain 'O' and (resid 52 through 92 )
107	X-RAY DIFFRACTION	107	chain 'O' and (resid 93 through 122 )
108	X-RAY DIFFRACTION	108	chain 'O' and (resid 123 through 132 )
109	X-RAY DIFFRACTION	109	chain 'O' and (resid 133 through 155 )
110	X-RAY DIFFRACTION	110	chain 'O' and (resid 156 through 176 )
111	X-RAY DIFFRACTION	111	chain 'O' and (resid 177 through 198 )
112	X-RAY DIFFRACTION	112	chain 'O' and (resid 199 through 219 )