PDB-3sdj: Structure of RNase-inactive point mutant of oligomeric kinase/RNa...

Basic information

• Entry: Database: PDB / ID: 3sdj
• Title: Structure of RNase-inactive point mutant of oligomeric kinase/RNase Ire1
• Components: Serine/threonine-protein kinase/endoribonuclease IRE1
• Keywords: TRANSFERASE / HYDROLASE / kinase / RNase / ribonuclease / Hac1 / XBP1 / splicing / RNA / UPR / unfolded protein response / oligomer

Function / homology

Function:

IRE1alpha activates chaperones / Ire1 complex / IRE1-TRAF2-ASK1 complex / fungal-type cell wall organization / inositol metabolic process / protein localization to Golgi apparatus / Hydrolases; Acting on ester bonds; Endoribonucleases producing 5'-phosphomonoesters / IRE1-mediated unfolded protein response / intrinsic apoptotic signaling pathway in response to endoplasmic reticulum stress / endoplasmic reticulum unfolded protein response / RNA endonuclease activity / response to endoplasmic reticulum stress / mRNA processing / unfolded protein binding / non-specific serine/threonine protein kinase / protein kinase activity / protein serine kinase activity / protein serine/threonine kinase activity / endoplasmic reticulum membrane / endoplasmic reticulum / ATP binding / metal ion binding / identical protein binding / nucleus

Domain/homology:

KEN domain / Serine/threonine-protein kinase/endoribonuclease IRE1/2-like / KEN domain / KEN domain superfamily / Ribonuclease 2-5A / KEN domain profile. / domain in protein kinases, N-glycanases and other nuclear proteins / de novo design (two linked rop proteins) / Pyrrolo-quinoline quinone beta-propeller repeat / beta-propeller repeat / Quinoprotein alcohol dehydrogenase-like superfamily / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / WD40/YVTN repeat-like-containing domain superfamily / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / Up-down Bundle / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta

Component:

Chem-APJ / Serine/threonine-protein kinase/endoribonuclease IRE1

• Biological species: Saccharomyces cerevisiae (brewer's yeast)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.65 Å
• Authors: Korennykh, A. / Korostelev, A. / Egea, P. / Finer-Moore, J. / Zhang, C. / Stroud, R. / Shokat, K. / Walter, P.
• Citation: Journal: Bmc Biol. / Year: 2011; Title: Structural and functional basis for RNA cleavage by Ire1.; Authors: Korennykh, A.V. / Korostelev, A.A. / Egea, P.F. / Finer-Moore, J. / Stroud, R.M. / Zhang, C. / Shokat, K.M. / Walter, P.

History

Deposition	Jun 9, 2011	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 13, 2011	Provider: repository / Type: Initial release
Revision 1.1	Nov 6, 2024	Group: Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: Serine/threonine-protein kinase/endoribonuclease IRE1

B: Serine/threonine-protein kinase/endoribonuclease IRE1

C: Serine/threonine-protein kinase/endoribonuclease IRE1

D: Serine/threonine-protein kinase/endoribonuclease IRE1

E: Serine/threonine-protein kinase/endoribonuclease IRE1

F: Serine/threonine-protein kinase/endoribonuclease IRE1

G: Serine/threonine-protein kinase/endoribonuclease IRE1

H: Serine/threonine-protein kinase/endoribonuclease IRE1

I: Serine/threonine-protein kinase/endoribonuclease IRE1

J: Serine/threonine-protein kinase/endoribonuclease IRE1

K: Serine/threonine-protein kinase/endoribonuclease IRE1

L: Serine/threonine-protein kinase/endoribonuclease IRE1

M: Serine/threonine-protein kinase/endoribonuclease IRE1

N: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• 731 kDa, 14 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	730,684	28
Polymers	726,031	14
Non-polymers	4,653	14
Water	0	0

1

Summary:

• Idetical with deposited unit
• defined by author

Symmetry operations:

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

2

A: Serine/threonine-protein kinase/endoribonuclease IRE1

B: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3830 Å2
ΔGint	-7 kcal/mol
Surface area	37490 Å2
Method	PISA

3

C: Serine/threonine-protein kinase/endoribonuclease IRE1

D: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3670 Å2
ΔGint	-6 kcal/mol
Surface area	38000 Å2
Method	PISA

4

E: Serine/threonine-protein kinase/endoribonuclease IRE1

F: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3790 Å2
ΔGint	-6 kcal/mol
Surface area	37620 Å2
Method	PISA

5

G: Serine/threonine-protein kinase/endoribonuclease IRE1

H: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3900 Å2
ΔGint	-6 kcal/mol
Surface area	37540 Å2
Method	PISA

6

I: Serine/threonine-protein kinase/endoribonuclease IRE1

J: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3700 Å2
ΔGint	-7 kcal/mol
Surface area	37370 Å2
Method	PISA

7

K: Serine/threonine-protein kinase/endoribonuclease IRE1

L: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3750 Å2
ΔGint	-6 kcal/mol
Surface area	37990 Å2
Method	PISA

8

M: Serine/threonine-protein kinase/endoribonuclease IRE1

N: Serine/threonine-protein kinase/endoribonuclease IRE1

hetero molecules

Summary:

• defined by software
• 104 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	104,383	4
Polymers	103,719	2
Non-polymers	665	2
Water	0

Symmetry operations:

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

Calculated values:

Buried area	3840 Å2
ΔGint	-6 kcal/mol
Surface area	37610 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	158.790, 163.450, 298.040
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P21212

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
1	2
2	2
3	2
4	2
5	2
6	2
7	2
8	2
9	2
10	2
11	2
12	2
13	2
14	2
1	3
2	3
3	3
4	3
5	3
6	3
7	3
8	3
9	3
10	3
11	3
12	3

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details
1	1	1	CHAIN D (RESID 663:980 OR RESID 1999)
2	1	1	CHAIN B AND (RESID 663:980 OR RESID 1999)
3	1	1	CHAIN C AND (RESID 663:980 OR RESID 1999)
4	1	1	CHAIN A AND (RESID 663:980 OR RESID 1999)
5	1	1	CHAIN E AND (RESID 663:980 OR RESID 1999)
6	1	1	CHAIN F AND (RESID 663:980 OR RESID 1999)
7	1	1	CHAIN G AND (RESID 663:980 OR RESID 1999)
8	1	1	CHAIN H AND (RESID 663:980 OR RESID 1999)
9	1	1	CHAIN I AND (RESID 663:980 OR RESID 1999)
10	1	1	CHAIN J AND (RESID 663:980 OR RESID 1999)
11	1	1	CHAIN K AND (RESID 663:980 OR RESID 1999)
12	1	1	CHAIN L AND (RESID 663:980 OR RESID 1999)
13	1	1	CHAIN M AND (RESID 663:980 OR RESID 1999)
14	1	1	CHAIN N AND (RESID 670:980 OR RESID 1999)
1	1	2	CHAIN D (RESID 981:1117 AND NOT RESID 1038:1042)
2	1	2	CHAIN B AND (RESID 981:1117 AND NOT RESID 1038:1042)
3	1	2	CHAIN C AND (RESID 981:1117 AND NOT RESID 1038:1042)
4	1	2	CHAIN A AND (RESID 981:1117 AND NOT RESID 1038:1042)
5	1	2	CHAIN E AND (RESID 981:1117 AND NOT RESID 1038:1042)
6	1	2	CHAIN F AND (RESID 981:1117 AND NOT RESID 1038:1042)
7	1	2	CHAIN G AND (RESID 981:1117 AND NOT RESID 1038:1042)
8	1	2	CHAIN H AND (RESID 981:1117 AND NOT RESID 1038:1042)
9	1	2	CHAIN I AND (RESID 981:1117 AND NOT RESID 1038:1042)
10	1	2	CHAIN J AND (RESID 981:1117 AND NOT RESID 1038:1042)
11	1	2	CHAIN K AND (RESID 981:1117 AND NOT RESID 1038:1042)
12	1	2	CHAIN L AND (RESID 981:1117 AND NOT RESID 1038:1042)
13	1	2	CHAIN M AND (RESID 981:1117 AND NOT RESID 1038:1042)
14	1	2	CHAIN N AND (RESID 981:1117 AND NOT RESID 1038:1042)
1	1	3	CHAIN D RESID 1038:1042
2	1	3	CHAIN C AND RESID 1038:1042
3	1	3	CHAIN B AND RESID 1038:1042
4	1	3	CHAIN E AND RESID 1038:1042
5	1	3	CHAIN F AND RESID 1038:1042
6	1	3	CHAIN G AND RESID 1038:1042
7	1	3	CHAIN I AND RESID 1038:1042
8	1	3	CHAIN J AND RESID 1038:1042
9	1	3	CHAIN K AND RESID 1038:1042
10	1	3	CHAIN L AND RESID 1038:1042
11	1	3	CHAIN M AND RESID 1038:1042
12	1	3	CHAIN A AND RESID 1038:1042

NCS ensembles :

ID
1
2
3

Components

#1: Protein

A B C D E F G H I J K L M N
Serine/threonine-protein kinase/endoribonuclease IRE1 / Endoplasmic reticulum-to-nucleus signaling 1 / Serine/threonine-protein kinase / Endoribonuclease

Details:

Mass: 51859.348 Da / Num. of mol.: 14 / Fragment: kinase/RNase domain / Mutation: H1061N
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Strain: ATCC 204508 / S288c / Gene: IRE1, ERN1, YHR079C / Production host: Escherichia coli (E. coli)
References: UniProt: P32361, non-specific serine/threonine protein kinase, Hydrolases; Acting on ester bonds; Endoribonucleases producing 5'-phosphomonoesters

#2: Chemical

A-1999 B-1999 C-1999 D-1999 E-1999 F-1999 G-1999 H-1999 I-1999 J-1999 K-1999 L-1999 M-1999 N-1999
ChemComp-APJ / N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

Details:

Mass: 332.363 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₁₇H₁₆N₈

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.66 ų/Da / Density % sol: 53.82 %
• Crystal grow: Temperature: 300 K / Method: vapor diffusion / pH: 5.6 ; Details: SODIUM CITRATE, pH 5.6, VAPOR DIFFUSION, temperature 300K

Data collection

• Diffraction: Mean temperature: 77 K
• Diffraction source: Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 1.115879 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 1, 2009
• Radiation: Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.115879 Å / Relative weight: 1
• Reflection: Resolution: 3.65→49.652 Å / Num. all: 86851 / Num. obs: 86573 / % possible obs: 99.68 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1

Processing

Software

Name	Version	Classification
Blu-Ice		data collection
PHENIX		model building
PHENIX	(phenix.refine: 1.5_2)	refinement
XDS		data reduction
SCALA		data scaling
PHENIX		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.65→49.652 Å / SU ML: 0.64 / σ(F): 1.99 / Phase error: 28.85 / Stereochemistry target values: ML

	Rfactor	Num. reflection	% reflection
Rfree	0.2873	4331	5 %
Rwork	0.2485	-	-
obs	0.2505	86573	99.68 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / B_sol: 107.212 Ų / k_sol: 0.299 e/ų

Displacement parameters

	Baniso -1	Baniso -2	Baniso -3
1-	-21.5648 Å2	0 Å2	0 Å2
2-	-	18.5672 Å2	-0 Å2
3-	-	-	2.9976 Å2

Refinement step

Cycle: LAST / Resolution: 3.65→49.652 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	47640	0	350	0	47990

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	49030
X-RAY DIFFRACTION	f_angle_d	1.027	66214
X-RAY DIFFRACTION	f_dihedral_angle_d	21.666	30472
X-RAY DIFFRACTION	f_chiral_restr	0.069	7206
X-RAY DIFFRACTION	f_plane_restr	0.004	8406

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Type	Rms dev position (Å)
1	1	D	2289	X-RAY DIFFRACTION	POSITIONAL
1	2	B	2289	X-RAY DIFFRACTION	POSITIONAL	0.037
1	3	C	2289	X-RAY DIFFRACTION	POSITIONAL	0.037
1	4	A	2289	X-RAY DIFFRACTION	POSITIONAL	0.039
1	5	E	2289	X-RAY DIFFRACTION	POSITIONAL	0.034
1	6	F	2289	X-RAY DIFFRACTION	POSITIONAL	0.037
1	7	G	2289	X-RAY DIFFRACTION	POSITIONAL	0.035
1	8	H	2289	X-RAY DIFFRACTION	POSITIONAL	0.037
1	9	I	2272	X-RAY DIFFRACTION	POSITIONAL	0.036
1	10	J	2272	X-RAY DIFFRACTION	POSITIONAL	0.037
1	11	K	2347	X-RAY DIFFRACTION	POSITIONAL	0.035
1	12	L	2289	X-RAY DIFFRACTION	POSITIONAL	0.037
1	13	M	2289	X-RAY DIFFRACTION	POSITIONAL	0.035
1	14	N	2289	X-RAY DIFFRACTION	POSITIONAL	0.037
2	1	D	1081	X-RAY DIFFRACTION	POSITIONAL
2	2	B	1081	X-RAY DIFFRACTION	POSITIONAL	0.031
2	3	C	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
2	4	A	1081	X-RAY DIFFRACTION	POSITIONAL	0.038
2	5	E	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
2	6	F	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
2	7	G	1081	X-RAY DIFFRACTION	POSITIONAL	0.035
2	8	H	1081	X-RAY DIFFRACTION	POSITIONAL	0.034
2	9	I	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
2	10	J	1081	X-RAY DIFFRACTION	POSITIONAL	0.035
2	11	K	1081	X-RAY DIFFRACTION	POSITIONAL	0.03
2	12	L	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
2	13	M	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
2	14	N	1081	X-RAY DIFFRACTION	POSITIONAL	0.033
3	1	D	52	X-RAY DIFFRACTION	POSITIONAL
3	2	C	52	X-RAY DIFFRACTION	POSITIONAL	0.043
3	3	B	52	X-RAY DIFFRACTION	POSITIONAL	0.02
3	4	E	52	X-RAY DIFFRACTION	POSITIONAL	0.022
3	5	F	52	X-RAY DIFFRACTION	POSITIONAL	0.023
3	6	G	52	X-RAY DIFFRACTION	POSITIONAL	0.046
3	7	I	52	X-RAY DIFFRACTION	POSITIONAL	0.019
3	8	J	52	X-RAY DIFFRACTION	POSITIONAL	0.026
3	9	K	52	X-RAY DIFFRACTION	POSITIONAL	0.019
3	10	L	52	X-RAY DIFFRACTION	POSITIONAL	0.029
3	11	M	52	X-RAY DIFFRACTION	POSITIONAL	0.048
3	12	A	52	X-RAY DIFFRACTION	POSITIONAL	0.056

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3.65-3.6915	0.3985	143	0.3741	2719	X-RAY DIFFRACTION	100
3.6915-3.7349	0.4401	143	0.3734	2711	X-RAY DIFFRACTION	100
3.7349-3.7804	0.4085	142	0.3673	2707	X-RAY DIFFRACTION	100
3.7804-3.8282	0.3892	142	0.3509	2696	X-RAY DIFFRACTION	100
3.8282-3.8786	0.416	144	0.3357	2721	X-RAY DIFFRACTION	100
3.8786-3.9317	0.3752	141	0.3319	2697	X-RAY DIFFRACTION	100
3.9317-3.9878	0.322	145	0.3104	2744	X-RAY DIFFRACTION	100
3.9878-4.0473	0.3672	141	0.3103	2688	X-RAY DIFFRACTION	100
4.0473-4.1106	0.3419	143	0.2902	2711	X-RAY DIFFRACTION	100
4.1106-4.1779	0.2943	144	0.2686	2729	X-RAY DIFFRACTION	100
4.1779-4.2499	0.2722	141	0.2518	2688	X-RAY DIFFRACTION	100
4.2499-4.3272	0.3324	144	0.2528	2728	X-RAY DIFFRACTION	99
4.3272-4.4103	0.2924	145	0.2388	2752	X-RAY DIFFRACTION	100
4.4103-4.5003	0.2786	141	0.243	2683	X-RAY DIFFRACTION	100
4.5003-4.5981	0.2714	143	0.2177	2718	X-RAY DIFFRACTION	100
4.5981-4.705	0.2611	144	0.2131	2746	X-RAY DIFFRACTION	100
4.705-4.8225	0.2439	145	0.2042	2748	X-RAY DIFFRACTION	100
4.8225-4.9528	0.2579	144	0.2035	2742	X-RAY DIFFRACTION	100
4.9528-5.0984	0.2318	143	0.1888	2717	X-RAY DIFFRACTION	100
5.0984-5.2628	0.2347	145	0.1827	2745	X-RAY DIFFRACTION	100
5.2628-5.4507	0.2664	145	0.1976	2749	X-RAY DIFFRACTION	100
5.4507-5.6686	0.2321	145	0.2041	2756	X-RAY DIFFRACTION	100
5.6686-5.9262	0.2521	143	0.1978	2716	X-RAY DIFFRACTION	100
5.9262-6.2381	0.2307	145	0.1935	2764	X-RAY DIFFRACTION	100
6.2381-6.6281	0.2181	146	0.1825	2772	X-RAY DIFFRACTION	100
6.6281-7.1385	0.2279	146	0.1763	2778	X-RAY DIFFRACTION	100
7.1385-7.8543	0.1984	146	0.1665	2765	X-RAY DIFFRACTION	99
7.8543-8.985	0.1844	147	0.146	2795	X-RAY DIFFRACTION	99
8.985-11.2981	0.1806	149	0.1488	2819	X-RAY DIFFRACTION	99
11.2981-49.6564	0.253	156	0.2527	2938	X-RAY DIFFRACTION	99

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	4.3575	-1.7332	-0.2026	1.7072	-0.2705	2.137	-0.1778	0.3614	-0.4077	0.0929	0.0885	0.4742	0.7923	0.5178	0.202	0.924	0.1111	0.0959	-0.1446	0.2156	0.873	19.0886	30.6704	123.2775
2	1.9035	-0.1547	0.03	9.2446	0.0534	1.7823	0.0484	-0.2588	0.2088	-0.0342	-0.0585	-0.4454	0.5056	0.6488	0.1026	0.2979	0.3373	0.0965	0.9301	0.2558	0.5072	49.5572	47.4824	116.7999
3	4.6936	0.9738	-1.191	2.3455	0.0295	4.8271	0.3622	0.0093	-0.8915	-0.0403	0.1086	-0.4014	0.3031	0.5981	-0.0404	0.3494	-0.1042	-0.2473	-0.194	0.1164	0.4739	39.7262	27.944	164.5171
4	3.8841	2.1389	-0.0452	4.3915	-1.0462	1.7241	0.1756	-0.1216	-0.2951	-0.0818	0.0922	-0.2316	-0.2435	0.2777	0.1189	0.8255	-0.1233	-0.0835	0.2265	-0.2364	0.4508	52.5427	40.604	209.1199
5	5.3431	0.6771	1.5787	1.3396	0.2462	0.8876	0.1013	0.0868	0.3722	0.3893	0.1369	0.062	-0.4341	0.1105	-0.1192	0.9993	0.0715	0.2422	0.5589	-0.0912	0.288	29.5547	66.8683	202.8179
6	4.6877	-0.6813	0.8369	3.195	-0.8865	3.4303	0.3931	0.2295	0.1623	0.2572	-0.2118	-0.3509	0.1749	0.8827	0.1301	0.3374	-0.2628	0.243	-0.0342	0.0209	0.1228	46.3369	62.5902	160.2223
7	1.7852	1.1914	0.1739	4.2148	1.5785	0.6546	0.0305	0.0984	-0.1388	-0.1437	0.0898	0.2626	-0.2599	-0.2094	0.0272	0.809	0.2131	0.1056	1.1837	0.0831	0.3563	14.3034	58.5187	244.5431
8	1.3253	-0.858	0.0956	4.9183	-1.8951	0.7672	0.1778	-0.2838	0.0016	0.3635	0.2183	-0.387	-0.7268	0.2946	0.056	0.6774	-0.121	0.035	1.1834	-0.2095	0.2165	49.03	59.7965	251.1677
9	1.4384	-2.3643	-0.3276	6.3904	0.2042	0.2584	0.2551	-0.1601	-0.2954	-0.0368	0.0221	0.1341	-0.0211	-0.0823	0.0251	0.6378	-0.0308	0.0636	1.5231	0.0866	0.3252	11.8076	43.779	287.5649
10	3.554	-1.2056	1.672	2.3396	-1.1506	0.9531	0.0234	-0.5774	0.444	0.0056	0.0705	-0.3023	-0.4457	0.0197	0.0668	1.0587	-0.0688	0.2689	1.3175	-0.3747	0.7823	32.7252	72.344	291.9448
11	4.7258	-1.2737	-0.79	2.1584	-0.4624	0.5107	0.1491	0.4718	-0.053	0.335	-0.0352	-0.4213	0.0724	-0.518	0.1059	0.9376	-0.3071	-0.141	1.5884	-0.0402	0.3561	21.5651	33.3117	32.0419
12	5.2974	2.8877	-0.1031	5.2648	0.9511	0.2862	0.147	0.2776	0.4586	0.2319	-0.1518	0.4868	0.2805	-0.1562	0.1746	0.9851	-0.3674	0.2969	1.561	-0.1056	0.9194	13.6749	67.5922	37.1487
13	5.3887	2.6825	-0.0432	3.436	0.076	2.1294	-0.0977	0.1592	-0.3551	0.0475	0.2683	-0.2668	0.5718	-0.0952	0.0812	0.8196	0.3018	0.0422	0.6707	0.0239	0.3645	38.9154	34.0946	74.555
14	2.2532	-0.167	1.4676	5.4639	1.0077	2.4004	0.1784	0.1376	0.1766	0.1673	-0.156	0.0365	0.3284	0.1618	0.0665	0.6457	0.2086	0.2575	0.4885	0.1192	0.476	7.261	48.4754	81.2439
15	3.4206	1.3871	-0.2741	0.8062	0.2817	3.1917	0.2825	-0.1503	0.4131	0.4496	-0.1704	-0.0015	-0.9545	-0.3258	-0.1409	0.5717	0.1095	0.0347	0.1027	0.0395	1.0155	7.185	65.7845	127.1985
16	2.8369	0.3418	-1.0169	1.2797	0.9693	2.7264	0.1101	0.2016	0.5127	0.1551	0.0212	0.0441	-0.4342	0.0942	-0.0315	0.606	0.0463	0.0575	0.3669	0.3487	1.0286	27.5949	77.7828	117.7964
17	2.2622	0.5602	0.5854	2.4539	-0.5157	2.3281	0.3136	0.3645	0.4826	0.0289	0.1932	0.3063	-0.1222	-0.9451	-0.0903	0.3365	-0.1222	-0.0301	0.7224	0.4724	0.5144	4.5398	39.456	168.0373
18	0.4337	-0.5861	0.2701	1.2874	-0.885	0.7103	0.2857	-0.0885	-0.1522	-0.061	0.1818	-0.1715	0.1229	-0.1654	0.2784	0.3087	-0.0982	0.0254	0.554	0.0781	0.613	20.9607	20.3188	211.3893
19	2.3639	-0.551	-0.3954	1.8212	0.6174	1.7917	0.2618	0.0745	0.034	-0.1613	0.154	0.1862	0.5415	-0.4744	-0.2416	0.5007	-0.0653	-0.0426	0.9855	0.2591	0.7253	5.3596	38.1237	201.8779
20	1.9827	-1.8722	1.0004	3.01	0.7388	3.97	0.06	-0.5474	-0.5332	0.1005	0.092	0.2177	-0.3718	-0.409	-0.0618	0.4709	-0.1081	0.1606	0.3118	0.2251	0.9047	8.2721	63.8224	160.8416
21	2.5477	0.9497	-1.0185	1.6387	-1.4903	1.7212	0.2706	0.1468	-0.3366	0.0235	0.1446	0.2085	-0.4313	-0.502	-0.1728	0.613	0.0072	-0.1801	1.2866	-0.1231	0.7651	21.2248	21.5283	245.2773
22	2.7068	-0.4196	-0.1554	3.2775	0.0974	1.7465	0.4347	0.0045	0.2633	-0.2168	0.0455	0.0038	0.0111	0.4232	-0.3071	0.6931	-0.1452	-0.103	1.414	-0.0778	0.6837	44.5291	22.6068	254.9919
23	2.1752	-1.1203	0.5408	2.1211	-0.3255	0.5155	0.1295	-0.2165	0.1623	0.2881	0.3214	0.1767	-0.356	-0.4221	-0.1551	0.3154	-0.1266	-0.0573	1.1601	-0.1916	0.5182	44.1461	25.4629	288.4539
24	2.6624	-0.0047	-0.3318	2.2995	0.5875	0.6187	0.5239	-0.1053	-0.1353	0.2807	-0.1697	0.1208	0.1171	-0.0329	-0.3111	0.6442	-0.095	-0.0423	1.1004	-0.1374	0.8463	57.9632	45.5705	296.7234
25	1.3483	0.5662	0.432	3.285	-0.6545	0.4144	0.2749	-0.3187	-0.08	-0.1157	0.2264	0.4002	0.0506	-0.4819	0.5697	0.8501	-0.2252	-0.03	1.699	-0.1575	0.8931	56.9501	47.619	32.5271
26	2.436	-0.833	0.4345	2.9277	0.1121	0.9894	-0.6213	0.9136	-0.1787	0.261	0.281	-0.2723	0.0928	-0.4263	0.1667	0.5416	-0.2926	0.0912	1.2054	0.0391	0.7265	50.8611	70.9672	41.0098
27	2.9501	-0.4092	-0.7705	2.0712	1.4742	1.363	0.4192	0.0262	0.2261	-0.1451	0.0859	0.0078	-0.1499	0.3848	-0.0796	0.8228	0.0955	0.1979	0.8766	0.0896	0.7827	49.4413	70.2029	74.8716
28	1.2082	0.3383	0.7289	1.0386	0.1141	2.7954	-0.2974	-0.2406	-0.0858	-0.0508	-0.1722	0.1609	-1.2393	0.6037	0.0058	0.5897	0.0409	0.0228	0.4854	0.2109	0.9362	27.9183	79.7785	84.21

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(RESID 1:980 AND CHAIN A)
2	X-RAY DIFFRACTION	2	(RESID 1:980 AND CHAIN B)
3	X-RAY DIFFRACTION	3	(RESID 1:980 AND CHAIN C)
4	X-RAY DIFFRACTION	4	(RESID 1:980 AND CHAIN F)
5	X-RAY DIFFRACTION	5	(RESID 1:980 AND CHAIN E)
6	X-RAY DIFFRACTION	6	(RESID 1:980 AND CHAIN D)
7	X-RAY DIFFRACTION	7	(RESID 1:980 AND CHAIN G)
8	X-RAY DIFFRACTION	8	(RESID 1:980 AND CHAIN H)
9	X-RAY DIFFRACTION	9	(RESID 1:980 AND CHAIN I)
10	X-RAY DIFFRACTION	10	(RESID 1:980 AND CHAIN J)
11	X-RAY DIFFRACTION	11	(RESID 1:980 AND CHAIN K)
12	X-RAY DIFFRACTION	12	(RESID 1:980 AND CHAIN L)
13	X-RAY DIFFRACTION	13	(RESID 1:980 AND CHAIN M)
14	X-RAY DIFFRACTION	14	(RESID 1:980 AND CHAIN N)
15	X-RAY DIFFRACTION	15	(RESID 981:9999 AND CHAIN A)
16	X-RAY DIFFRACTION	16	(RESID 981:9999 AND CHAIN B)
17	X-RAY DIFFRACTION	17	(RESID 981:9999 AND CHAIN C)
18	X-RAY DIFFRACTION	18	(RESID 981:9999 AND CHAIN F)
19	X-RAY DIFFRACTION	19	(RESID 981:9999 AND CHAIN E)
20	X-RAY DIFFRACTION	20	(RESID 981:9999 AND CHAIN D)
21	X-RAY DIFFRACTION	21	(RESID 981:9999 AND CHAIN G)
22	X-RAY DIFFRACTION	22	(RESID 981:9999 AND CHAIN H)
23	X-RAY DIFFRACTION	23	(RESID 981:9999 AND CHAIN I)
24	X-RAY DIFFRACTION	24	(RESID 981:9999 AND CHAIN J)
25	X-RAY DIFFRACTION	25	(RESID 981:9999 AND CHAIN K)
26	X-RAY DIFFRACTION	26	(RESID 981:9999 AND CHAIN L)
27	X-RAY DIFFRACTION	27	(RESID 981:9999 AND CHAIN M)
28	X-RAY DIFFRACTION	28	(RESID 981:9999 AND CHAIN N)