PDB-3l3t: Human mesotrypsin complexed with amyloid precursor protein inhibi...

ID or keywords:

Entry

Database: PDB / ID: 3l3t

Title

Human mesotrypsin complexed with amyloid precursor protein inhibitor variant (APPIR15K)

Components

PRSS3 protein
Protein APP

Keywords

Hydrolase/Cell Adhesion /

Human mesotrypsin / Canonical inhibitor / Alzheimer's amyloid precursor protein inhibitor /

APPI / APPI-R15K / Hydrolase-Cell Adhesion complex

Function / homology

Function and homology information

Uptake of dietary cobalamins into enterocytes / antimicrobial humoral response / Alpha-defensins / zymogen activation /

Antimicrobial peptides / endothelial cell migration /

trypsin /

digestion / serine-type peptidase activity / tertiary granule lumen ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.378 Å

Authors

Salameh, M.A. / Soares, A.S. / Radisky, E.S.

Citation

Journal: J.Biol.Chem. / Year: 2010
Title: Determinants of affinity and proteolytic stability in interactions of Kunitz family protease inhibitors with mesotrypsin.
Authors: Salameh, M.A. / Soares, A.S. / Navaneetham, D. / Sinha, D. / Walsh, P.N. / Radisky, E.S.

History

Deposition	Dec 17, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 22, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3l3t.cif.gz	441.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3l3t.ent.gz	377.4 KB	Display	PDB format
PDBx/mmJSON format	3l3t.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/l3/3l3t ftp://data.pdbj.org/pub/pdb/validation_reports/l3/3l3t	HTTPS FTP

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Related structure data

Related structure data	3l33C 1zjd 2r9p C: citing same article (ref.)
Similar structure data	1t8m-2 1mtn-1 1p2o-2 1ykt-d 3vus-1 1p2n-2 4dg4-3 1t8o-2 3tgi-d 3btm-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3l33C

1zjd

2r9p

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	#162 - Jun 2013 Dermcidin similarity (2) #169 - Jan 2014 HIV Envelope Glycoprotein similarity (1) #63 - Mar 2005 T-Cell Receptor similarity (1) #46 - Oct 2003 Trypsin similarity (1) #193 - Jan 2016 Siderocalin similarity (1) #53 - May 2004 Serpins similarity (1)

Deposited unit

A: PRSS3 protein

B: PRSS3 protein

C: PRSS3 protein

D: PRSS3 protein

E: Protein APP

F: Protein APP

G: Protein APP

H: Protein APP

hetero molecules

123 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: PRSS3 protein

E: Protein APP

hetero molecules

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

2

B: PRSS3 protein

F: Protein APP

hetero molecules

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

3

C: PRSS3 protein

G: Protein APP

hetero molecules

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

4

D: PRSS3 protein

H: Protein APP

hetero molecules

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

Unit cell

Length a, b, c (Å)	92.793, 130.067, 132.338
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P22₁2₁

#1: Protein	PRSS3 protein / / Mesotrypsin Mass: 24257.457 Da / Num. of mol.: 4 / Fragment: UNP residues 28-251 / Mutation: S195A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Strain: BL21(DE3) / Gene: PRSS3 / Production host: Escherichia coli (E. coli) / References: UniProt: Q8N2U3, UniProt: P35030*PLUS, trypsin
#2: Protein	Protein APP / ALZHEIMER'S AMYLOID BETA-PROTEIN PRECURSOR Mass: 6248.966 Da / Num. of mol.: 4 / Fragment: UNP residues 211-267 / Mutation: R15K Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: APP / Production host: Pichia pastoris (fungus) / References: UniProt: C9JHU0
#3: Chemical	ChemComp-FMT / FORMIC ACID / Formic acid Mass: 46.025 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: CH₂O₂
#4: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 345 / 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: 3.27 Å³/Da / Density % sol: 62.38 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop Details: 4M sodium formate solution, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X12B
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Relative weight: 1
Reflection	Resolution: 2.378→24.516 Å / Num. all: 63709 / Num. obs: 63709 / % possible obs: 99.8 % / Redundancy: 13.2 % / R_merge(I) obs: 0.162 / R_sym value: 0.162 / Net I/σ(I): 13.3
Reflection shell	Resolution: 2.378→2.53 Å / Redundancy: 8.6 % / R_merge(I) obs: 0.013 / Mean I/σ(I) obs: 0.6 / Num. measured all: 78222 / Num. unique all: 9126 / R_sym value: 0.01277 / % possible all: 99.1

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
MOSFLM	3.2.25	data reduction
SCALA	3.2.25	data scaling
PHASER	2007_05_29_2026	phasing
PHENIX		refinement
PDB_EXTRACT	3.005	data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.378→24.515 Å / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.822 / Stereochemistry target values: ml

	R_factor	Num. reflection	% reflection
R_free	0.237	6115	5.03 %
R_work	0.183	-	-
obs	-	63638	97.95 %

Solvent computation

B_sol: 56.067 Å² / k_sol: 0.408 e/Å³

Displacement parameters

B_iso max: 172.69 Å² / B_iso mean: 45.41 Å² / B_iso min: 1.69 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.069 Å²	-0 Å²	0 Å²
2-	-	-2.397 Å²	-0 Å²
3-	-	-	5.466 Å²

Refinement step

Cycle: LAST / Resolution: 2.378→24.515 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8536	0	43	345	8924

Refine LS restraints

Refine-ID	Type	Dev ideal	Weight
X-RAY DIFFRACTION	f_angle_d	0.698	1
X-RAY DIFFRACTION	f_bond_d	0.005	1
X-RAY DIFFRACTION	f_chiral_restr	0.055	1
X-RAY DIFFRACTION	f_dihedral_angle_d	11.535	1
X-RAY DIFFRACTION	f_plane_restr	0.003	1
X-RAY DIFFRACTION	f_nbd_refined	4.083	1

LS refinement shell

Resolution (Å)	R_factor R_work	Num. reflection R_work	Refine-ID	Total num. of bins used	% reflection obs (%)
2.378-2.382	0.325	42	X-RAY DIFFRACTION	231	8
2.382-2.385	0.28	81	X-RAY DIFFRACTION	231	16
2.385-2.389	0.293	127	X-RAY DIFFRACTION	231	25
2.389-2.392	0.286	157	X-RAY DIFFRACTION	231	32
2.392-2.396	0.301	199	X-RAY DIFFRACTION	231	38
2.396-2.399	0.278	321	X-RAY DIFFRACTION	231	57
2.399-2.403	0.323	422	X-RAY DIFFRACTION	231	75
2.403-2.407	0.322	432	X-RAY DIFFRACTION	231	82
2.407-2.41	0.316	493	X-RAY DIFFRACTION	231	91
2.41-2.414	0.313	540	X-RAY DIFFRACTION	231	91
2.414-2.417	0.33	439	X-RAY DIFFRACTION	231	93
2.417-2.421	0.278	482	X-RAY DIFFRACTION	231	92
2.421-2.425	0.314	496	X-RAY DIFFRACTION	231	94
2.425-2.428	0.312	522	X-RAY DIFFRACTION	231	95
2.428-2.432	0.33	509	X-RAY DIFFRACTION	231	93
2.432-2.436	0.312	473	X-RAY DIFFRACTION	231	91
2.436-2.44	0.287	562	X-RAY DIFFRACTION	231	95
2.44-2.444	0.305	520	X-RAY DIFFRACTION	231	95
2.444-2.447	0.312	482	X-RAY DIFFRACTION	231	94
2.447-2.451	0.314	529	X-RAY DIFFRACTION	231	96
2.451-2.455	0.308	502	X-RAY DIFFRACTION	231	93
2.455-2.459	0.301	497	X-RAY DIFFRACTION	231	96
2.459-2.463	0.281	439	X-RAY DIFFRACTION	231	93
2.463-2.467	0.306	512	X-RAY DIFFRACTION	231	93
2.467-2.471	0.294	555	X-RAY DIFFRACTION	231	95
2.471-2.475	0.277	485	X-RAY DIFFRACTION	231	95
2.475-2.479	0.293	494	X-RAY DIFFRACTION	231	96
2.479-2.483	0.308	542	X-RAY DIFFRACTION	231	96
2.483-2.487	0.305	516	X-RAY DIFFRACTION	231	94
2.487-2.491	0.286	498	X-RAY DIFFRACTION	231	94
2.491-2.495	0.306	529	X-RAY DIFFRACTION	231	95
2.495-2.5	0.306	549	X-RAY DIFFRACTION	231	95
2.5-2.504	0.269	479	X-RAY DIFFRACTION	231	96
2.504-2.508	0.277	537	X-RAY DIFFRACTION	231	97
2.508-2.512	0.302	464	X-RAY DIFFRACTION	231	95
2.512-2.516	0.287	516	X-RAY DIFFRACTION	231	95
2.516-2.521	0.28	517	X-RAY DIFFRACTION	231	97
2.521-2.525	0.276	532	X-RAY DIFFRACTION	231	93
2.525-2.53	0.292	482	X-RAY DIFFRACTION	231	95
2.53-2.534	0.29	527	X-RAY DIFFRACTION	231	93
2.534-2.538	0.298	486	X-RAY DIFFRACTION	231	96
2.538-2.543	0.266	523	X-RAY DIFFRACTION	231	94
2.543-2.547	0.252	500	X-RAY DIFFRACTION	231	95
2.547-2.552	0.25	485	X-RAY DIFFRACTION	231	94
2.552-2.556	0.282	531	X-RAY DIFFRACTION	231	97
2.556-2.561	0.279	547	X-RAY DIFFRACTION	231	97
2.561-2.566	0.279	481	X-RAY DIFFRACTION	231	96
2.566-2.57	0.249	530	X-RAY DIFFRACTION	231	95
2.57-2.575	0.227	515	X-RAY DIFFRACTION	231	92
2.575-2.58	0.287	520	X-RAY DIFFRACTION	231	96
2.58-2.584	0.246	482	X-RAY DIFFRACTION	231	96
2.584-2.589	0.256	519	X-RAY DIFFRACTION	231	96
2.589-2.594	0.254	530	X-RAY DIFFRACTION	231	95
2.594-2.599	0.25	498	X-RAY DIFFRACTION	231	97
2.599-2.604	0.242	506	X-RAY DIFFRACTION	231	91
2.604-2.609	0.242	487	X-RAY DIFFRACTION	231	95
2.609-2.614	0.228	513	X-RAY DIFFRACTION	231	96
2.614-2.619	0.227	537	X-RAY DIFFRACTION	231	94
2.619-2.624	0.219	485	X-RAY DIFFRACTION	231	96
2.624-2.629	0.265	496	X-RAY DIFFRACTION	231	93
2.629-2.634	0.254	510	X-RAY DIFFRACTION	231	97
2.634-2.639	0.249	539	X-RAY DIFFRACTION	231	96
2.639-2.645	0.251	524	X-RAY DIFFRACTION	231	96
2.645-2.65	0.25	528	X-RAY DIFFRACTION	231	94
2.65-2.655	0.242	539	X-RAY DIFFRACTION	231	96
2.655-2.66	0.26	486	X-RAY DIFFRACTION	231	94
2.66-2.666	0.225	483	X-RAY DIFFRACTION	231	96
2.666-2.671	0.224	494	X-RAY DIFFRACTION	231	95
2.671-2.677	0.247	473	X-RAY DIFFRACTION	231	92
2.677-2.682	0.23	544	X-RAY DIFFRACTION	231	95
2.682-2.688	0.238	500	X-RAY DIFFRACTION	231	95
2.688-2.693	0.225	539	X-RAY DIFFRACTION	231	95
2.693-2.699	0.236	522	X-RAY DIFFRACTION	231	95
2.699-2.705	0.232	480	X-RAY DIFFRACTION	231	92
2.705-2.711	0.247	529	X-RAY DIFFRACTION	231	92
2.711-2.716	0.236	422	X-RAY DIFFRACTION	231	94
2.716-2.722	0.223	566	X-RAY DIFFRACTION	231	96
2.722-2.728	0.231	536	X-RAY DIFFRACTION	231	96
2.728-2.734	0.236	488	X-RAY DIFFRACTION	231	94
2.734-2.74	0.244	499	X-RAY DIFFRACTION	231	94
2.74-2.746	0.226	492	X-RAY DIFFRACTION	231	94
2.746-2.752	0.224	501	X-RAY DIFFRACTION	231	94
2.752-2.758	0.236	519	X-RAY DIFFRACTION	231	95
2.758-2.765	0.229	545	X-RAY DIFFRACTION	231	96
2.765-2.771	0.22	472	X-RAY DIFFRACTION	231	98
2.771-2.777	0.233	524	X-RAY DIFFRACTION	231	95
2.777-2.784	0.235	494	X-RAY DIFFRACTION	231	93
2.784-2.79	0.229	518	X-RAY DIFFRACTION	231	95
2.79-2.797	0.212	525	X-RAY DIFFRACTION	231	97
2.797-2.803	0.216	546	X-RAY DIFFRACTION	231	95
2.803-2.81	0.233	534	X-RAY DIFFRACTION	231	97
2.81-2.817	0.223	472	X-RAY DIFFRACTION	231	97
2.817-2.823	0.223	516	X-RAY DIFFRACTION	231	95
2.823-2.83	0.237	501	X-RAY DIFFRACTION	231	95
2.83-2.837	0.237	556	X-RAY DIFFRACTION	231	98
2.837-2.844	0.237	486	X-RAY DIFFRACTION	231	96
2.844-2.851	0.241	520	X-RAY DIFFRACTION	231	95
2.851-2.858	0.225	523	X-RAY DIFFRACTION	231	97
2.858-2.865	0.228	491	X-RAY DIFFRACTION	231	96
2.865-2.873	0.236	505	X-RAY DIFFRACTION	231	94
2.873-2.88	0.223	555	X-RAY DIFFRACTION	231	95
2.88-2.888	0.216	505	X-RAY DIFFRACTION	231	94
2.888-2.895	0.214	519	X-RAY DIFFRACTION	231	96
2.895-2.903	0.233	488	X-RAY DIFFRACTION	231	95
2.903-2.91	0.208	516	X-RAY DIFFRACTION	231	98
2.91-2.918	0.211	506	X-RAY DIFFRACTION	231	94
2.918-2.926	0.209	509	X-RAY DIFFRACTION	231	96
2.926-2.934	0.214	505	X-RAY DIFFRACTION	231	96
2.934-2.942	0.214	547	X-RAY DIFFRACTION	231	95
2.942-2.95	0.231	499	X-RAY DIFFRACTION	231	95
2.95-2.958	0.219	496	X-RAY DIFFRACTION	231	96
2.958-2.966	0.219	487	X-RAY DIFFRACTION	231	93
2.966-2.974	0.222	536	X-RAY DIFFRACTION	231	95
2.974-2.983	0.22	499	X-RAY DIFFRACTION	231	95
2.983-2.991	0.223	504	X-RAY DIFFRACTION	231	95
2.991-3	0.224	540	X-RAY DIFFRACTION	231	97
3-3.009	0.212	546	X-RAY DIFFRACTION	231	98
3.009-3.018	0.216	464	X-RAY DIFFRACTION	231	93
3.018-3.026	0.197	506	X-RAY DIFFRACTION	231	94
3.026-3.036	0.211	523	X-RAY DIFFRACTION	231	94
3.036-3.045	0.206	491	X-RAY DIFFRACTION	231	96
3.045-3.054	0.193	518	X-RAY DIFFRACTION	231	95
3.054-3.063	0.19	529	X-RAY DIFFRACTION	231	98
3.063-3.073	0.207	509	X-RAY DIFFRACTION	231	95
3.073-3.082	0.212	530	X-RAY DIFFRACTION	231	96
3.082-3.092	0.205	543	X-RAY DIFFRACTION	231	94
3.092-3.102	0.185	483	X-RAY DIFFRACTION	231	95
3.102-3.112	0.208	464	X-RAY DIFFRACTION	231	93
3.112-3.122	0.192	540	X-RAY DIFFRACTION	231	94
3.122-3.132	0.188	467	X-RAY DIFFRACTION	231	94
3.132-3.143	0.191	560	X-RAY DIFFRACTION	231	95
3.143-3.153	0.204	470	X-RAY DIFFRACTION	231	94
3.153-3.164	0.199	520	X-RAY DIFFRACTION	231	95
3.164-3.175	0.184	501	X-RAY DIFFRACTION	231	93
3.175-3.186	0.215	514	X-RAY DIFFRACTION	231	95
3.186-3.197	0.18	550	X-RAY DIFFRACTION	231	96
3.197-3.208	0.188	470	X-RAY DIFFRACTION	231	94
3.208-3.22	0.187	504	X-RAY DIFFRACTION	231	97
3.22-3.231	0.179	514	X-RAY DIFFRACTION	231	96
3.231-3.243	0.191	556	X-RAY DIFFRACTION	231	95
3.243-3.255	0.156	486	X-RAY DIFFRACTION	231	95
3.255-3.267	0.164	495	X-RAY DIFFRACTION	231	95
3.267-3.279	0.177	520	X-RAY DIFFRACTION	231	96
3.279-3.292	0.166	536	X-RAY DIFFRACTION	231	96
3.292-3.305	0.157	494	X-RAY DIFFRACTION	231	95
3.305-3.317	0.151	567	X-RAY DIFFRACTION	231	97
3.317-3.33	0.168	485	X-RAY DIFFRACTION	231	95
3.33-3.344	0.174	509	X-RAY DIFFRACTION	231	97
3.344-3.357	0.145	507	X-RAY DIFFRACTION	231	96
3.357-3.371	0.138	520	X-RAY DIFFRACTION	231	97
3.371-3.385	0.149	491	X-RAY DIFFRACTION	231	92
3.385-3.399	0.143	553	X-RAY DIFFRACTION	231	96
3.399-3.414	0.141	492	X-RAY DIFFRACTION	231	96
3.414-3.428	0.135	510	X-RAY DIFFRACTION	231	96
3.428-3.443	0.143	510	X-RAY DIFFRACTION	231	94
3.443-3.458	0.144	507	X-RAY DIFFRACTION	231	94
3.458-3.474	0.138	506	X-RAY DIFFRACTION	231	97
3.474-3.49	0.14	523	X-RAY DIFFRACTION	231	94
3.49-3.506	0.148	497	X-RAY DIFFRACTION	231	96
3.506-3.522	0.157	509	X-RAY DIFFRACTION	231	94
3.522-3.539	0.137	495	X-RAY DIFFRACTION	231	94
3.539-3.556	0.14	526	X-RAY DIFFRACTION	231	94
3.556-3.573	0.149	508	X-RAY DIFFRACTION	231	95
3.573-3.59	0.143	525	X-RAY DIFFRACTION	231	97
3.59-3.608	0.15	489	X-RAY DIFFRACTION	231	94
3.608-3.627	0.135	517	X-RAY DIFFRACTION	231	97
3.627-3.645	0.128	546	X-RAY DIFFRACTION	231	95
3.645-3.665	0.135	475	X-RAY DIFFRACTION	231	96
3.665-3.684	0.133	536	X-RAY DIFFRACTION	231	95
3.684-3.704	0.14	520	X-RAY DIFFRACTION	231	95
3.704-3.724	0.135	494	X-RAY DIFFRACTION	231	94
3.724-3.745	0.122	495	X-RAY DIFFRACTION	231	94
3.745-3.767	0.124	503	X-RAY DIFFRACTION	231	94
3.767-3.789	0.127	532	X-RAY DIFFRACTION	231	95
3.789-3.811	0.144	504	X-RAY DIFFRACTION	231	96
3.811-3.834	0.117	526	X-RAY DIFFRACTION	231	97
3.834-3.857	0.122	513	X-RAY DIFFRACTION	231	94
3.857-3.881	0.124	511	X-RAY DIFFRACTION	231	96
3.881-3.906	0.118	515	X-RAY DIFFRACTION	231	96
3.906-3.931	0.118	519	X-RAY DIFFRACTION	231	94
3.931-3.957	0.128	461	X-RAY DIFFRACTION	231	93
3.957-3.984	0.118	530	X-RAY DIFFRACTION	231	94
3.984-4.011	0.121	496	X-RAY DIFFRACTION	231	93
4.011-4.039	0.119	528	X-RAY DIFFRACTION	231	95
4.039-4.068	0.107	505	X-RAY DIFFRACTION	231	96
4.068-4.098	0.107	492	X-RAY DIFFRACTION	231	95
4.098-4.128	0.114	517	X-RAY DIFFRACTION	231	96
4.128-4.16	0.107	524	X-RAY DIFFRACTION	231	97
4.16-4.193	0.106	527	X-RAY DIFFRACTION	231	95
4.193-4.226	0.116	503	X-RAY DIFFRACTION	231	93
4.226-4.261	0.107	491	X-RAY DIFFRACTION	231	95
4.261-4.297	0.098	528	X-RAY DIFFRACTION	231	95
4.297-4.334	0.109	482	X-RAY DIFFRACTION	231	93
4.334-4.372	0.107	515	X-RAY DIFFRACTION	231	95
4.372-4.412	0.112	525	X-RAY DIFFRACTION	231	94
4.412-4.454	0.111	492	X-RAY DIFFRACTION	231	96
4.454-4.497	0.107	497	X-RAY DIFFRACTION	231	95
4.497-4.542	0.113	520	X-RAY DIFFRACTION	231	95
4.542-4.588	0.107	525	X-RAY DIFFRACTION	231	97
4.588-4.636	0.112	523	X-RAY DIFFRACTION	231	95
4.636-4.687	0.115	512	X-RAY DIFFRACTION	231	94
4.687-4.74	0.124	494	X-RAY DIFFRACTION	231	94
4.74-4.795	0.117	499	X-RAY DIFFRACTION	231	97
4.795-4.853	0.114	530	X-RAY DIFFRACTION	231	94
4.853-4.914	0.126	494	X-RAY DIFFRACTION	231	93
4.914-4.978	0.123	494	X-RAY DIFFRACTION	231	94
4.978-5.046	0.128	531	X-RAY DIFFRACTION	231	96
5.046-5.117	0.129	499	X-RAY DIFFRACTION	231	96
5.117-5.193	0.129	528	X-RAY DIFFRACTION	231	94
5.193-5.273	0.133	489	X-RAY DIFFRACTION	231	95
5.273-5.359	0.138	503	X-RAY DIFFRACTION	231	96
5.359-5.451	0.141	531	X-RAY DIFFRACTION	231	94
5.451-5.549	0.145	489	X-RAY DIFFRACTION	231	96
5.549-5.654	0.147	512	X-RAY DIFFRACTION	231	94
5.654-5.768	0.148	537	X-RAY DIFFRACTION	231	95
5.768-5.892	0.152	499	X-RAY DIFFRACTION	231	97
5.892-6.027	0.17	517	X-RAY DIFFRACTION	231	95
6.027-6.175	0.157	525	X-RAY DIFFRACTION	231	95
6.175-6.339	0.152	494	X-RAY DIFFRACTION	231	95
6.339-6.522	0.152	519	X-RAY DIFFRACTION	231	94
6.522-6.729	0.169	515	X-RAY DIFFRACTION	231	95
6.729-6.964	0.18	518	X-RAY DIFFRACTION	231	96
6.964-7.236	0.176	498	X-RAY DIFFRACTION	231	94
7.236-7.556	0.172	495	X-RAY DIFFRACTION	231	92
7.556-7.942	0.168	524	X-RAY DIFFRACTION	231	96
7.942-8.42	0.177	520	X-RAY DIFFRACTION	231	95
8.42-9.04	0.192	506	X-RAY DIFFRACTION	231	95
9.04-9.895	0.175	512	X-RAY DIFFRACTION	231	95
9.895-11.205	0.174	487	X-RAY DIFFRACTION	231	92
11.205-13.695	0.244	504	X-RAY DIFFRACTION	231	94
13.695-24.516	0.338	520	X-RAY DIFFRACTION	231	96

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	1.201	-0.1352	-0.057	1.1587	0.0276	0.6891	-0.0436	0.0173	-0.0099	-0.0213	0.0279	0.0192	-0.037	-0.0462	0.0099	0.1788	0.0373	0.01	0.2084	0.0569	0.1504	-30.0694	-3.6906	26.3361
2	2.4464	0.1146	-0.0819	1.1361	-0.2247	1.0521	-0.0151	-0.121	0.074	0.0175	0.0036	-0.0112	0.0375	0.0521	0.0083	0.1152	0.0216	0.0063	0.1584	0.005	0.1288	13.2949	-1.0544	26.691
3	1.6152	0.1777	-0.5213	1.6621	0.5151	1.1867	-0.1106	0.093	0.236	0.2642	0.046	-0.1326	0.0931	0.0438	0.0574	0.1754	-0.0124	-0.0606	0.0911	0.1024	0.1922	-24.9495	-25.3519	48.6636
4	2.1843	1.1671	1.0868	1.3182	1.1331	1.3388	0.2542	-0.1235	-0.6314	0.0865	-0.0593	-0.4675	0.4114	-0.035	-0.2007	0.4073	-0.0312	-0.07	0.0733	0.0515	0.3541	-41.21	-42.5081	9.0719
5	1.0428	0.7022	1.6268	0.66	0.2846	-0.4804	-0.0117	0.3086	-0.0338	0.0226	-0.001	-0.1529	-0.0624	0.2594	-0.0496	0.2753	0.0351	0.0364	0.3441	0.0795	0.1846	-28.7752	10.9352	4.5137
6	-0.2007	0.2304	-1.1112	0.5649	-1.1518	3.0679	-0.0514	0.2152	-0.0334	0.0137	0.121	0.2044	-0.3073	-0.7061	-0.0236	0.1237	-0.02	-0.0112	0.5031	-0.1112	0.1277	12.0316	-11.6647	2.4936
7	-0.041	0.5649	0.3992	0.1859	-0.0947	6.985	0.1535	-0.3814	-0.1157	0.2318	-0.4358	-0.343	-0.6643	-0.135	0.2336	0.2841	-0.0289	-0.0506	0.3202	0.1685	0.187	-28.7875	-42.4682	67.7881
8	0.3115	0.0969	0.1912	0.0222	1.091	0.4802	-0.0501	0.0398	-0.0895	-0.0488	0.2659	0.1166	0.4445	-0.2649	-0.0703	0.4136	-0.0812	-0.0202	0.2496	0.1191	0.2588	-45.5267	-21.4843	-5.4044

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain A	A	16 - 246
2	X-RAY DIFFRACTION	2	chain B	B	16 - 246
3	X-RAY DIFFRACTION	3	chain C	C	16 - 246
4	X-RAY DIFFRACTION	4	chain D	D	16 - 246
5	X-RAY DIFFRACTION	5	chain E	E	3 - 59
6	X-RAY DIFFRACTION	6	chain F	F	3 - 59
7	X-RAY DIFFRACTION	7	chain G	G	3 - 59
8	X-RAY DIFFRACTION	8	chain H	H	3 - 59

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