PDB-5jsb: Crystal structure of Mcl1-inhibitor complex

ID or keywords:

Entry

Database: PDB / ID: 5jsb

Title

Crystal structure of Mcl1-inhibitor complex

Components

Induced myeloid leukemia cell differentiation protein Mcl-1
Mcl-1 inhibitor

Keywords

Viral Protein/Inhibitor / McL-1 / antiMcl1 / complex / Viral Protein-Inhibitor complex

Function / homology

Function and homology information

positive regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway / cell fate determination / cellular homeostasis / Bcl-2 family protein complex / mitochondrial fusion / BH domain binding / BH3 domain binding / negative regulation of anoikis / protein transmembrane transporter activity / negative regulation of extrinsic apoptotic signaling pathway in absence of ligand ...
Similarity search - Function

Biological species

Homo sapiens (human)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.74 Å

Authors

Shen, B.W. / Stoddard, B.L.

Funding support

United States, 1items

Citation

Journal: Elife / Year: 2016
Title: Computationally designed high specificity inhibitors delineate the roles of BCL2 family proteins in cancer.
Authors: Berger, S. / Procko, E. / Margineantu, D. / Lee, E.F. / Shen, B.W. / Zelter, A. / Silva, D.A. / Chawla, K. / Herold, M.J. / Garnier, J.M. / Johnson, R. / MacCoss, M.J. / Lessene, G. / Davis, ...

History

Deposition	May 7, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 16, 2016	Provider: repository / Type: Initial release
Revision 1.1	Dec 7, 2016	Group: Other
Revision 1.2	Sep 20, 2017	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Mar 6, 2024	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim 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.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
Revision 1.5	Apr 3, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5jsb.cif.gz	666.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5jsb.ent.gz	560.6 KB	Display	PDB format
PDBx/mmJSON format	5jsb.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5jsb_validation.pdf.gz	517.4 KB	Display	wwPDB validaton report
Full document	5jsb_full_validation.pdf.gz	550.7 KB	Display
Data in XML	5jsb_validation.xml.gz	55.5 KB	Display
Data in CIF	5jsb_validation.cif.gz	76 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/js/5jsb ftp://data.pdbj.org/pub/pdb/validation_reports/js/5jsb	HTTPS FTP

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Related structure data

Related structure data	5jsnC 4oyd C: citing same article (ref.)
Similar structure data	4n4z-d 3mll-d 4zkb-d 4zk9-d 4pua-d 6alv-d 3phm-d 2cfv-d 3mib-d 3ub8-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

5jsnC

4oyd

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#177 - Sep 2014 Apoptosomes similarity (8)

Deposited unit

A: Induced myeloid leukemia cell differentiation protein Mcl-1

B: Mcl-1 inhibitor

C: Induced myeloid leukemia cell differentiation protein Mcl-1

D: Mcl-1 inhibitor

E: Induced myeloid leukemia cell differentiation protein Mcl-1

F: Mcl-1 inhibitor

G: Induced myeloid leukemia cell differentiation protein Mcl-1

H: Mcl-1 inhibitor

I: Induced myeloid leukemia cell differentiation protein Mcl-1

J: Mcl-1 inhibitor

K: Induced myeloid leukemia cell differentiation protein Mcl-1

L: Mcl-1 inhibitor

202 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Induced myeloid leukemia cell differentiation protein Mcl-1

B: Mcl-1 inhibitor

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

2

C: Induced myeloid leukemia cell differentiation protein Mcl-1

D: Mcl-1 inhibitor

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

3

E: Induced myeloid leukemia cell differentiation protein Mcl-1

F: Mcl-1 inhibitor

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

4

G: Induced myeloid leukemia cell differentiation protein Mcl-1

H: Mcl-1 inhibitor

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

5

I: Induced myeloid leukemia cell differentiation protein Mcl-1

J: Mcl-1 inhibitor

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

6

K: Induced myeloid leukemia cell differentiation protein Mcl-1

L: Mcl-1 inhibitor

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

Unit cell

Length a, b, c (Å)	61.917, 92.246, 162.005
Angle α, β, γ (deg.)	90.00, 92.39, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: ASP / Beg label comp-ID: ASP / Refine code: _

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLU	GLU	A	A	172 - 322	1 - 151
2	1	GLU	GLU	C	C	172 - 322	1 - 151
1	2	GLU	GLU	A	A	172 - 322	1 - 151
2	2	GLU	GLU	E	E	172 - 322	1 - 151
1	3	GLU	GLU	A	A	172 - 322	1 - 151
2	3	GLU	GLU	G	G	172 - 322	1 - 151
1	4	GLU	GLU	A	A	172 - 322	1 - 151
2	4	GLU	GLU	I	I	172 - 322	1 - 151
1	5	GLU	GLU	A	A	172 - 322	1 - 151
2	5	GLU	GLU	K	K	172 - 322	1 - 151
1	6	GLY	GLY	B	B	2 - 117	1 - 116
2	6	GLY	GLY	D	D	2 - 117	1 - 116
1	7	GLY	GLY	B	B	2 - 117	1 - 116
2	7	GLY	GLY	F	F	2 - 117	1 - 116
1	8	GLY	GLY	B	B	2 - 117	1 - 116
2	8	GLY	GLY	H	H	2 - 117	1 - 116
1	9	GLY	GLY	B	B	2 - 117	1 - 116
2	9	GLY	GLY	J	J	2 - 117	1 - 116
1	10	GLY	GLY	B	B	2 - 117	1 - 116
2	10	GLY	GLY	L	L	2 - 117	1 - 116
1	11	GLU	GLU	C	C	172 - 322	1 - 151
2	11	GLU	GLU	E	E	172 - 322	1 - 151
1	12	GLU	GLU	C	C	172 - 322	1 - 151
2	12	GLU	GLU	G	G	172 - 322	1 - 151
1	13	GLU	GLU	C	C	172 - 322	1 - 151
2	13	GLU	GLU	I	I	172 - 322	1 - 151
1	14	GLU	GLU	C	C	172 - 322	1 - 151
2	14	GLU	GLU	K	K	172 - 322	1 - 151
1	15	GLY	GLY	D	D	2 - 117	1 - 116
2	15	GLY	GLY	F	F	2 - 117	1 - 116
1	16	GLY	GLY	D	D	2 - 117	1 - 116
2	16	GLY	GLY	H	H	2 - 117	1 - 116
1	17	GLY	GLY	D	D	2 - 117	1 - 116
2	17	GLY	GLY	J	J	2 - 117	1 - 116
1	18	GLY	GLY	D	D	2 - 117	1 - 116
2	18	GLY	GLY	L	L	2 - 117	1 - 116
1	19	GLU	GLU	E	E	172 - 322	1 - 151
2	19	GLU	GLU	G	G	172 - 322	1 - 151
1	20	GLU	GLU	E	E	172 - 322	1 - 151
2	20	GLU	GLU	I	I	172 - 322	1 - 151
1	21	GLU	GLU	E	E	172 - 322	1 - 151
2	21	GLU	GLU	K	K	172 - 322	1 - 151
1	22	GLY	GLY	F	F	2 - 117	1 - 116
2	22	GLY	GLY	H	H	2 - 117	1 - 116
1	23	GLY	GLY	F	F	2 - 117	1 - 116
2	23	GLY	GLY	J	J	2 - 117	1 - 116
1	24	GLY	GLY	F	F	2 - 117	1 - 116
2	24	GLY	GLY	L	L	2 - 117	1 - 116
1	25	GLU	GLU	G	G	172 - 322	1 - 151
2	25	GLU	GLU	I	I	172 - 322	1 - 151
1	26	GLU	GLU	G	G	172 - 322	1 - 151
2	26	GLU	GLU	K	K	172 - 322	1 - 151
1	27	GLY	GLY	H	H	2 - 117	1 - 116
2	27	GLY	GLY	J	J	2 - 117	1 - 116
1	28	GLY	GLY	H	H	2 - 117	1 - 116
2	28	GLY	GLY	L	L	2 - 117	1 - 116
1	29	GLU	GLU	I	I	172 - 322	1 - 151
2	29	GLU	GLU	K	K	172 - 322	1 - 151
1	30	GLY	GLY	J	J	2 - 117	1 - 116
2	30	GLY	GLY	L	L	2 - 117	1 - 116

NCS ensembles :

#1: Protein	Induced myeloid leukemia cell differentiation protein Mcl-1 / Bcl-2-like protein 3 / Bcl2-L-3 / Bcl-2-related protein EAT/mcl1 / mcl1/EAT Mass: 20092.010 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: MCL1, BCL2L3 / Plasmid: pET29b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q07820
#2: Protein	Mcl-1 inhibitor Mass: 13628.632 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) synthetic construct (others) Description: Rosetta designed and gene synthesized (Henescript) Plasmid: pET29b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 22 / 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: 2.25 Å³/Da / Density % sol: 45.23 % / Description: irregular
Crystal grow	Temperature: 298 K / Method: evaporation / pH: 9.5 / Details: 1.27 M sodium citrate, CAPS pH 10.5 or CHES pH 9.5 / PH range: 9.5 - 10.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 5.0.2 / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 17, 2014
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.74→161.86 Å / % possible obs: 95.52 % / Observed criterion σ(I): 1 / Redundancy: 8 % / B_iso Wilson estimate: 58.7 Å² / CC_1/2: 0.596 / R_merge(I) obs: 0.094 / R_sym value: 0.094 / Net I/σ(I): 17.3
Reflection shell	Resolution: 2.74→2.84 Å / Redundancy: 3.4 % / R_merge(I) obs: 0.8 / Mean I/σ(I) obs: 1.09 / % possible all: 61.2

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
HKL-2000	708	data collection
HKL-2000	708	data scaling
PHASER	2.5.7	phasing
HKL-2000	708	data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: computation designed

Resolution: 2.74→161.86 Å / Cor.coef. F_o:F_c: 0.96 / Cor.coef. F_o:F_c free: 0.954 / SU B: 35.027 / SU ML: 0.301 / Cross valid method: THROUGHOUT / ESU R Free: 0.36 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23047	2316	5.1 %	RANDOM
R_work	0.19089	-	-	-
obs	0.19296	43236	94.97 %	-

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: 92.078 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.21 Å²	0 Å²	-1.26 Å²
2-	-	1.72 Å²	0 Å²
3-	-	-	1.59 Å²

Refinement step

Cycle: LAST / Resolution: 2.74→161.86 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13039	0	0	22	13061

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.019	13205
X-RAY DIFFRACTION	r_bond_other_d	0.011	0.02	13212
X-RAY DIFFRACTION	r_angle_refined_deg	1.987	1.97	17677
X-RAY DIFFRACTION	r_angle_other_deg	2.084	3	30313
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.469	5	1592
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.197	23.814	679
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	21.56	15	2682
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.285	15	144
X-RAY DIFFRACTION	r_chiral_restr	0.128	0.2	1943
X-RAY DIFFRACTION	r_gen_planes_refined	0.011	0.02	14788
X-RAY DIFFRACTION	r_gen_planes_other	0.009	0.02	3040
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	3.25	5.027	6401
X-RAY DIFFRACTION	r_mcbond_other	3.25	5.026	6400
X-RAY DIFFRACTION	r_mcangle_it	5.101	7.538	7982
X-RAY DIFFRACTION	r_mcangle_other	5.101	7.539	7983
X-RAY DIFFRACTION	r_scbond_it	4.374	5.557	6804
X-RAY DIFFRACTION	r_scbond_other	4.374	5.557	6804
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	7.003	8.115	9695
X-RAY DIFFRACTION	r_long_range_B_refined	9.362	38.601	15082
X-RAY DIFFRACTION	r_long_range_B_other	9.361	38.605	15083
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	18044	0.09
1	2	C	18044	0.09
2	1	A	17838	0.09
2	2	E	17838	0.09
3	1	A	17968	0.1
3	2	G	17968	0.1
4	1	A	18412	0.07
4	2	I	18412	0.07
5	1	A	17878	0.09
5	2	K	17878	0.09
6	1	B	14244	0.07
6	2	D	14244	0.07
7	1	B	14122	0.07
7	2	F	14122	0.07
8	1	B	13900	0.1
8	2	H	13900	0.1
9	1	B	13746	0.1
9	2	J	13746	0.1
10	1	B	13798	0.1
10	2	L	13798	0.1
11	1	C	17578	0.11
11	2	E	17578	0.11
12	1	C	17902	0.1
12	2	G	17902	0.1
13	1	C	17740	0.1
13	2	I	17740	0.1
14	1	C	17680	0.1
14	2	K	17680	0.1
15	1	D	14412	0.07
15	2	F	14412	0.07
16	1	D	14186	0.09
16	2	H	14186	0.09
17	1	D	14036	0.09
17	2	J	14036	0.09
18	1	D	14076	0.1
18	2	L	14076	0.1
19	1	E	17814	0.09
19	2	G	17814	0.09
20	1	E	17936	0.09
20	2	I	17936	0.09
21	1	E	17252	0.1
21	2	K	17252	0.1
22	1	F	14186	0.09
22	2	H	14186	0.09
23	1	F	13930	0.09
23	2	J	13930	0.09
24	1	F	13968	0.1
24	2	L	13968	0.1
25	1	G	18104	0.08
25	2	I	18104	0.08
26	1	G	17750	0.1
26	2	K	17750	0.1
27	1	H	13924	0.1
27	2	J	13924	0.1
28	1	H	13828	0.1
28	2	L	13828	0.1
29	1	I	17630	0.09
29	2	K	17630	0.09
30	1	J	13868	0.1
30	2	L	13868	0.1

LS refinement shell

Resolution: 2.744→2.815 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.338	105	-
R_work	0.319	1908	-
obs	-	-	56.5 %

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	7.7018	-0.7961	0.6549	4.9427	-0.6959	5.1615	0.2943	0.7134	0.8583	-0.3512	-0.2681	0.8613	-0.4997	-0.2664	-0.0263	0.1028	0.0713	-0.0215	0.1093	0.0258	0.2999	18.3242	-60.9835	-50.2056
2	3.9424	-1.9671	0.0093	10.8124	4.3868	6.1395	-0.001	-0.4701	-0.3202	0.7536	-0.0366	0.5923	0.5291	-0.3204	0.0376	0.1534	-0.1203	0.1239	0.2219	0.0098	0.2727	16.0519	-73.7095	-35.9951
3	8.5236	-1.3087	1.7449	5.2255	-0.0998	5.1068	-0.0056	-0.9689	-1.3407	0.2761	-0.0977	0.2096	1.2145	0.4842	0.1033	0.3219	0.1628	0.0971	0.2228	0.2072	0.2409	3.1395	-35.2649	-9.1235
4	3.9567	-0.7337	-0.3985	4.3042	1.7651	12.485	-0.0779	-0.1312	0.4375	-0.1776	0.1341	-0.2918	-0.7649	0.6245	-0.0562	0.0556	-0.0605	-0.0163	0.2175	-0.0165	0.2475	9.1779	-17.5308	-13.0037
5	6.0551	-0.3368	2.3245	4.784	-0.3666	3.7393	0.1413	-0.1082	-0.7673	-0.5232	0.0478	0.4001	0.6174	-0.6474	-0.189	0.2002	-0.1137	-0.0478	0.1613	0.0026	0.1424	-0.9206	-31.9108	-71.5417
6	2.9589	0.5046	-0.1069	3.1499	-1.4159	11.1344	-0.0064	-0.3244	0.3013	0.1112	0.0413	0.302	-0.8658	-0.4629	-0.035	0.184	0.1642	-0.0511	0.2052	-0.0455	0.2167	-2.0968	-13.5853	-65.7539
7	6.6636	1.4248	-0.3819	5.219	0.7293	5.3282	0.4059	-0.8736	1.3465	0.7674	-0.5198	-0.2818	-0.7539	0.4026	0.1139	0.2654	-0.1803	-0.0439	0.1946	-0.1128	0.3555	-16.1464	-55.8408	-31.4621
8	3.2471	0.1186	0.5244	9.2621	-4.4671	8.6148	0.0369	0.2059	-0.194	-0.3458	-0.3706	-0.7552	0.4402	0.5445	0.3336	0.036	0.0115	0.0689	0.2883	0.0292	0.2652	-10.0273	-68.7345	-44.2784
9	6.9152	-1.9902	-0.3964	3.5348	0.0537	4.1594	0.1553	1.0199	0.4369	-0.8755	-0.0392	-0.3223	-0.1199	0.3952	-0.1161	0.2572	-0.0609	0.0861	0.2234	0.037	0.1095	-32.1081	-21.4827	-78.722
10	3.9267	1.3457	0.2814	10.182	2.9492	4.9383	0.1451	-0.4281	-0.028	0.6883	-0.0576	-0.344	0.3273	0.1777	-0.0875	0.0699	0.0268	-0.0199	0.1555	0.0639	0.1056	-30.047	-27.0181	-60.4258
11	8.5494	0.5143	-1.921	4.4407	0.1551	6.4106	-0.0603	-1.7141	0.6826	0.7439	0.1943	0.198	-0.0008	-0.9428	-0.134	0.1284	0.0773	0.0182	0.6698	-0.1348	0.0791	-24.3402	-17.7805	-2.1847
12	5.1179	-0.4796	-0.2821	10.9875	-2.9782	5.8585	-0.0661	0.4513	0.3417	-1.0045	0.216	0.1634	0.191	-0.6804	-0.1499	0.107	-0.043	-0.0426	0.2963	0.0311	0.0948	-26.7526	-21.041	-21.0056

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	172 - 322
2	X-RAY DIFFRACTION	2	B	2 - 117
3	X-RAY DIFFRACTION	3	C	172 - 322
4	X-RAY DIFFRACTION	4	D	2 - 117
5	X-RAY DIFFRACTION	5	E	172 - 322
6	X-RAY DIFFRACTION	6	F	2 - 117
7	X-RAY DIFFRACTION	7	G	172 - 322
8	X-RAY DIFFRACTION	8	H	2 - 117
9	X-RAY DIFFRACTION	9	I	172 - 322
10	X-RAY DIFFRACTION	10	J	2 - 117
11	X-RAY DIFFRACTION	11	K	172 - 322
12	X-RAY DIFFRACTION	12	L	2 - 117

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