PDB-3gok: Binding site mapping of protein ligands

Basic information

• Entry: Database: PDB / ID: 3gok
• Title: Binding site mapping of protein ligands
• Components: MAP kinase-activated protein kinase 2
• Keywords: TRANSFERASE / MK2 / MAPKAP kinase 2 / Isotope labelling / insect cell expression / ATP-binding / Kinase / Nucleotide-binding / Phosphoprotein / Serine/threonine-protein kinase

Function / homology

Function:

calcium-dependent protein serine/threonine kinase activity / CREB phosphorylation / macropinocytosis / Tristetraprolin (TTP, ZFP36) binds and destabilizes mRNA / Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA / leukotriene metabolic process / Synthesis of Leukotrienes (LT) and Eoxins (EX) / regulation of tumor necrosis factor production / regulation of tumor necrosis factor-mediated signaling pathway / calcium/calmodulin-dependent protein kinase activity / regulation of interleukin-6 production / mitogen-activated protein kinase binding / positive regulation of macrophage cytokine production / 3'-UTR-mediated mRNA stabilization / toll-like receptor signaling pathway / p38MAPK cascade / inner ear development / cellular response to vascular endothelial growth factor stimulus / Regulation of HSF1-mediated heat shock response / vascular endothelial growth factor receptor signaling pathway / regulation of cellular response to heat / p38MAPK events / response to cytokine / regulation of mRNA stability / activated TAK1 mediates p38 MAPK activation / Regulation of TNFR1 signaling / VEGFA-VEGFR2 Pathway / positive regulation of tumor necrosis factor production / MAPK cascade / response to lipopolysaccharide / Oxidative Stress Induced Senescence / calmodulin binding / non-specific serine/threonine protein kinase / protein kinase activity / intracellular signal transduction / ciliary basal body / inflammatory response / protein serine kinase activity / protein serine/threonine kinase activity / DNA damage response / centrosome / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytoplasm / cytosol

Domain/homology:

MAP kinase activated protein kinase, C-terminal / 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 / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta

Component:

Chem-P4O / MAP kinase-activated protein kinase 2

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
• Authors: Scheich, C.
• Citation: Journal: To be published; Title: Binding site mapping of protein ligands; Authors: Scheich, C. / Smith, M.A. / Barker, J.D. / Kahmann, J. / Hesterkamp, T. / Schade, M.

History

Deposition	Mar 19, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 2, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Sep 6, 2023	Group: Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: MAP kinase-activated protein kinase 2

B: MAP kinase-activated protein kinase 2

C: MAP kinase-activated protein kinase 2

D: MAP kinase-activated protein kinase 2

E: MAP kinase-activated protein kinase 2

F: MAP kinase-activated protein kinase 2

G: MAP kinase-activated protein kinase 2

H: MAP kinase-activated protein kinase 2

I: MAP kinase-activated protein kinase 2

J: MAP kinase-activated protein kinase 2

K: MAP kinase-activated protein kinase 2

L: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• 464 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	464,023	24
Polymers	459,939	12
Non-polymers	4,085	12
Water	1,153	64

1

Summary:

• Idetical with deposited unit
• defined by software

Symmetry operations:

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

Calculated values:

Buried area	47010 Å2
ΔGint	-140 kcal/mol
Surface area	148720 Å2
Method	PISA

2

A: MAP kinase-activated protein kinase 2

B: MAP kinase-activated protein kinase 2

C: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by software
• 116 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,006	6
Polymers	114,985	3
Non-polymers	1,021	3
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7770 Å2
ΔGint	-15 kcal/mol
Surface area	41260 Å2
Method	PISA

3

D: MAP kinase-activated protein kinase 2

E: MAP kinase-activated protein kinase 2

F: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by software
• 116 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,006	6
Polymers	114,985	3
Non-polymers	1,021	3
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7240 Å2
ΔGint	-10 kcal/mol
Surface area	41480 Å2
Method	PISA

4

G: MAP kinase-activated protein kinase 2

H: MAP kinase-activated protein kinase 2

I: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by software
• 116 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,006	6
Polymers	114,985	3
Non-polymers	1,021	3
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7670 Å2
ΔGint	-15 kcal/mol
Surface area	41550 Å2
Method	PISA

5

J: MAP kinase-activated protein kinase 2

K: MAP kinase-activated protein kinase 2

L: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by software
• 116 kDa, 3 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	116,006	6
Polymers	114,985	3
Non-polymers	1,021	3
Water	54	3

Symmetry operations:

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

Calculated values:

Buried area	7380 Å2
ΔGint	-13 kcal/mol
Surface area	41360 Å2
Method	PISA

6

A: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

7

B: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

8

C: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

9

D: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

10

E: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

11

F: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

12

G: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

13

H: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

14

I: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

15

J: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

16

K: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

17

L: MAP kinase-activated protein kinase 2

hetero molecules

Summary:

• defined by author
• 38.7 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,669	2
Polymers	38,328	1
Non-polymers	340	1
Water	18	1

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	140.208, 183.192, 217.656
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P212121

Noncrystallographic symmetry (NCS)

NCS domain:

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

Components

#1: Protein

A B C D E F G H I J K L
MAP kinase-activated protein kinase 2 / MAPK-activated protein kinase 2 / MAPKAP kinase 2 / MAPKAPK-2 / MK2

Details:

Mass: 38328.238 Da / Num. of mol.: 12 / Fragment: Protein kinase domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: 9261, MAPKAPK2 / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): sf21
References: UniProt: P49137, non-specific serine/threonine protein kinase

#2: Chemical

A-1 B-1 C-1 D-1 E-1 F-1 G-1 H-1 I-1 J-1 K-1 L-1
ChemComp-P4O / 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

Details:

Mass: 340.378 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₁H₁₆N₄O

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 64 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.04 ų/Da / Density % sol: 59.52 %
• Crystal grow: Temperature: 273 K / Method: vapor diffusion, sitting drop / pH: 4.2 ; Details: 40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.972 Å
• Detector: Type: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 1, 2008
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.972 Å / Relative weight: 1
• Reflection: Resolution: 3.2→46.73 Å / Num. all: 129778 / Num. obs: 91154 / % possible obs: 99.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 4.02 % / R_merge(I) obs: 0.173 / R_sym value: 0.173
• Reflection shell: Resolution: 3.2→3.31 Å / Redundancy: 3.99 % / R_merge(I) obs: 0.63 / Mean I/σ(I) obs: 1.2 / R_sym value: 0.012 / % possible all: 100

Processing

Software

Name	Version	Classification
DNA		data collection
PHASER		phasing
REFMAC	5.1	refinement
CrystalClear		data reduction
CrystalClear		data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2JBP

2jbp

Resolution: 3.2→46.73 Å / Cor.coef. F_o:F_c: 0.922 / Cor.coef. F_o:F_c free: 0.909 / SU B: 52.631 / SU ML: 0.387 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.477 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.25817	4642	5 %	RANDOM
Rwork	0.23807	-	-	-
obs	0.23909	88052	99.76 %	-
all	-	92915	-	-

• 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: 65.458 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.24 Å2	0 Å2	0 Å2
2-	-	0.46 Å2	0 Å2
3-	-	-	-0.22 Å2

Refinement step

Cycle: LAST / Resolution: 3.2→46.73 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	27956	0	312	64	28332

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	28923
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.608	1.981	39010
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.502	5	3390
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	39.87	23.737	1295
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.718	15	5402
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.828	15	204
X-RAY DIFFRACTION	r_chiral_restr	0.091	0.2	4204
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	21464
X-RAY DIFFRACTION	r_gen_planes_other
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	0.741	1.5	17134
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.43	2	27834
X-RAY DIFFRACTION	r_scbond_it	1.499	3	11789
X-RAY DIFFRACTION	r_scangle_it	2.725	4.5	11176
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Dom-ID: 1 / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
A	1120	tight positional	0.05	0.05
B	1120	tight positional	0.05	0.05
C	1120	tight positional	0.05	0.05
D	1120	tight positional	0.05	0.05
E	1120	tight positional	0.04	0.05
F	1120	tight positional	0.06	0.05
G	1120	tight positional	0.05	0.05
H	1120	tight positional	0.04	0.05
I	1120	tight positional	0.05	0.05
J	1120	tight positional	0.04	0.05
K	1120	tight positional	0.05	0.05
L	1120	tight positional	0.05	0.05
A	1158	medium positional	0.07	0.5
B	1158	medium positional	0.07	0.5
C	1158	medium positional	0.08	0.5
D	1158	medium positional	0.08	0.5
E	1158	medium positional	0.07	0.5
F	1158	medium positional	0.09	0.5
G	1158	medium positional	0.08	0.5
H	1158	medium positional	0.06	0.5
I	1158	medium positional	0.09	0.5
J	1158	medium positional	0.07	0.5
K	1158	medium positional	0.06	0.5
L	1158	medium positional	0.08	0.5
A	1120	tight thermal	0.09	0.5
B	1120	tight thermal	0.07	0.5
C	1120	tight thermal	0.08	0.5
D	1120	tight thermal	0.07	0.5
E	1120	tight thermal	0.06	0.5
F	1120	tight thermal	0.08	0.5
G	1120	tight thermal	0.08	0.5
H	1120	tight thermal	0.06	0.5
I	1120	tight thermal	0.07	0.5
J	1120	tight thermal	0.08	0.5
K	1120	tight thermal	0.07	0.5
L	1120	tight thermal	0.07	0.5
A	1158	medium thermal	0.09	2
B	1158	medium thermal	0.08	2
C	1158	medium thermal	0.09	2
D	1158	medium thermal	0.09	2
E	1158	medium thermal	0.07	2
F	1158	medium thermal	0.09	2
G	1158	medium thermal	0.08	2
H	1158	medium thermal	0.07	2
I	1158	medium thermal	0.07	2
J	1158	medium thermal	0.09	2
K	1158	medium thermal	0.07	2
L	1158	medium thermal	0.08	2

LS refinement shell

Resolution: 3.2→3.283 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.352	313	-
Rwork	0.353	6432	-
obs	-	-	99.94 %

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	2.2195	0.2426	-0.4198	1.8126	-1.2712	3.9275	-0.0198	-0.0653	-0.0595	0.0441	0.0377	0.0202	0.0353	-0.0045	-0.0178	0.2385	-0.0199	-0.0149	0.2186	-0.0347	0.2741	-4.0121	50.8952	13.6268
2	3.2514	1.2701	0.7826	2.047	0.3561	1.5313	-0.0396	0.1162	0.1161	-0.1358	0.0626	0.0256	-0.0836	0.0362	-0.0231	0.164	0.045	0.0337	0.1713	-0.0154	0.1312	7.8722	56.4812	19.4995
3	0.4641	-0.0059	0.6797	0.282	-0.2721	6.1418	-0.0321	0.4152	-0.1789	-0.4235	-0.0265	0.0202	0.5472	-0.4864	0.0586	0.6448	-0.0385	0.011	0.6833	-0.0688	0.5467	18.817	41.1558	36.6509
4	2.7323	0.6147	0.0073	2.7741	-1.5936	2.739	0.0301	0.1692	0.0135	-0.2188	-0.0231	-0.2365	-0.0143	0.1984	-0.0069	0.1591	-0.0057	-0.0239	0.2056	-0.0103	0.1902	28.2288	60.2272	21.8813
5	4.6692	1.2244	1.0872	9.1707	0.5947	2.0879	-0.0086	-0.0085	-0.829	-0.1325	0.0047	-0.1603	0.7631	0.0242	0.0039	0.6281	0.0061	0.0045	0.6446	-0.0027	0.6182	24.6637	61.731	3.7157
6	1.2968	0.5097	-0.4985	2.5974	-1.0847	1.7508	-0.0297	-0.1686	-0.0209	0.225	0.0151	0.1738	0.0472	-0.0802	0.0146	0.225	0.0112	-0.0323	0.3035	-0.0204	0.2517	26.5334	32.5368	66.5482
7	3.4442	0.0871	-1.9021	2.1766	-0.2637	3.498	-0.0039	0.0566	0.0265	-0.1561	0.1445	-0.2899	-0.0056	0.3957	-0.1405	0.2569	0.0318	-0.0876	0.2391	0.0699	0.358	33.0665	37.5457	57.2776
8	0.0984	-0.0751	-0.1343	0.2052	0.047	0.2157	0.072	0.2474	-0.0913	-0.049	-0.086	0.362	-0.1744	-0.3572	0.014	0.6184	0.0495	-0.0189	0.713	-0.0438	0.6649	32.8039	33.1228	39.991
9	1.9801	-0.7673	-0.6888	3.3751	0.8684	3.0273	-0.0213	-0.1566	0.2733	0.0241	-0.0186	0.2184	-0.2203	-0.2432	0.0398	0.2653	-0.011	0.009	0.2334	0.0436	0.2326	24.9528	54.2749	51.608
10	1.0294	2.0084	1.1329	5.9434	3.1847	2.1306	-0.0397	0.4294	-0.3536	-0.5018	0.0462	-0.0058	0.3272	-0.0485	-0.0065	0.8927	-0.0029	-0.0043	0.8556	-0.0467	0.8267	10.7193	53.1972	63.7793
11	2.8557	-1.1251	1.6801	1.5375	-0.7048	3.2156	-0.0518	-0.141	0.0943	0.2746	0.0347	-0.0582	-0.0288	-0.0779	0.017	0.3419	-0.0617	0.0329	0.3217	0.0027	0.3764	58.2203	26.4783	9.2616
12	1.1197	-0.6402	-0.1844	1.8397	1.1455	1.7078	0.0356	0.0325	-0.1719	0.0695	0.0063	-0.1439	0.1542	0.1033	-0.0418	0.2179	-0.0024	-0.0006	0.219	0.0456	0.1906	57.0093	34.1797	18.5297
13	5.9188	-1.1097	1.2346	1.5041	0.4108	1.087	0.073	-0.1584	-0.3349	-0.1937	0.0208	0.5676	-0.0695	-0.4814	-0.0938	0.453	-0.0308	0.0111	0.5405	0.0912	0.5178	30.8561	41.2031	20.7369
14	3.9211	0.5701	0.7384	1.6972	0.5601	2.262	0.027	-0.3035	-0.0496	0.3214	-0.063	-0.1398	-0.0533	0.1207	0.0361	0.2788	0.0251	0.0211	0.2524	-0.0247	0.2543	50.7655	47.5412	37.5124
15	5.2186	5.5345	1.33	6.6645	1.5452	0.7423	0.0295	0.223	-0.4365	-0.145	-0.0289	0.313	0.4414	-0.3626	-0.0006	0.8917	-0.0515	-0.0192	0.8808	-0.0402	0.9082	64.7056	35.7941	41.6248
16	2.652	0.6133	0.8664	1.6601	0.1732	1.6494	-0.0286	0.0296	0.0925	0	-0.026	-0.0305	-0.0716	0.0349	0.0545	0.2272	0.0294	0.0461	0.2145	-0.0161	0.2066	29.9829	30.6746	-12.3611
17	0.6091	-1.19	-0.1892	5.3828	0.8714	0.4329	-0.0341	-0.2141	0.6036	0.2274	0.1549	-0.5048	-0.4208	-0.1208	-0.1208	0.7951	0.0293	0.0002	0.7379	-0.0435	0.8272	15.4412	9.9084	-2.5531
18	5.9996	0.26	0.5077	7.4041	-2.0311	7.7936	-0.1926	-0.4872	0.1135	0.5659	0.2507	0.2895	-0.3209	-0.3814	-0.0581	0.2187	-0.0522	0.0078	0.2644	-0.0439	0.2316	8.4803	29.6886	-14.575
19	1.9693	-0.1406	0.5262	3.0351	-1.0095	1.5585	0.0483	0.0603	0.1098	-0.096	-0.0068	0.1026	-0.1229	-0.1167	-0.0415	0.2462	-0.0213	-0.0165	0.2899	-0.0096	0.2948	4.9184	27.0967	-20.0613
20	2.4727	-1.6117	4.9151	1.8325	-4.0841	12.5622	-0.0141	-0.7047	-0.2681	0.6391	0.043	-0.1166	0.0659	-0.1143	-0.0289	0.8895	-0.0137	-0.0371	0.8863	0.0791	0.736	9.1741	46.0384	-16.1999
21	1.1418	-0.597	0.4717	2.0357	-1.1186	2.0888	-0.021	-0.0768	-0.2899	0.0446	-0.0065	-0.0786	0.3827	0.1806	0.0274	0.3311	-0.0329	0.0052	0.3652	-0.0279	0.3929	7.708	-22.5813	-3.0689
22	2.9239	-2.358	-0.8437	3.6103	0.5211	2.0301	-0.0579	0.0123	-0.0249	0.1028	-0.175	0.3577	-0.0143	-0.2527	0.233	0.3537	-0.0848	0.0092	0.4062	0.0642	0.3973	1.3306	-12.4254	-5.7631
23	0.8364	-0.301	-0.468	0.3287	0.0194	0.4385	0.0357	-0.8397	0.664	0.3468	0.2431	-0.3237	-0.3136	0.578	-0.2788	0.6788	-0.0778	-0.0112	1.0842	-0.403	0.8428	2.1814	2.1084	1.3352
24	2.0354	-0.3402	-0.9313	2.9839	0.579	3.9181	-0.0179	0.3072	-0.1062	-0.2375	0.0614	-0.3324	-0.0321	0.3286	-0.0436	0.3101	0.0128	-0.0098	0.259	0.036	0.2947	9.3364	-2.5151	-20.4931
25	0.454	0.1475	0.54	0.5579	0.6461	2.3067	0.0003	-0.573	0.0382	0.6248	-0.0049	0.0581	0.0534	-0.0418	0.0046	0.995	0.015	0.0119	0.9731	-0.0035	0.8795	23.7869	-13.9727	-20.9596
26	3.7568	2.1039	-0.9294	4.5727	-1.6756	2.5256	-0.0636	0.3841	0.3039	-0.234	0.1148	-0.0861	0.0205	-0.102	-0.0512	0.3026	0.0372	-0.0547	0.2782	-0.0287	0.3035	-21.691	38.0084	16.8472
27	1.2624	-0.296	-0.5643	1.4178	0.6715	2.6482	0.0185	-0.1411	0.0366	0.08	-0.0609	0.0163	0.0212	-0.0359	0.0423	0.2233	0.001	-0.0097	0.1647	0.0334	0.2399	-22.1241	24.6443	7.1647
28	0.5369	0.3315	-0.248	0.553	-0.0583	0.1533	0.194	-0.6438	-0.3904	0.515	-0.2584	-0.4826	-0.0198	0.3596	0.0643	0.6668	-0.1607	-0.2186	0.8761	0.2571	0.7157	1.54	20.7614	0.7457
29	4.0973	0.3862	0.7174	1.6245	0.7363	1.6827	0.0319	0.0469	-0.3322	-0.1607	0.025	0.0876	0.3432	-0.0452	-0.0569	0.2945	0.01	0.026	0.277	-0.0198	0.2496	-16.8382	9.2729	-10.3384
30	3.8832	1.3289	5.9302	0.8785	2.2756	10.3575	0.0951	-0.5406	0.0315	0.5458	-0.0156	-0.2878	0.1578	0.1902	-0.0796	0.8678	0.0061	-0.0531	0.8788	-0.0131	0.7999	-30.5743	2.4036	-0.0706
31	0.9633	-0.039	0.8252	1.9643	0.8912	4.1969	0.1269	-0.1732	-0.138	0.2226	-0.122	-0.0982	0.1542	0.0394	-0.0048	0.1948	0.0234	0.038	0.2527	0.0156	0.2711	-14.4366	43.1298	40.3963
32	1.3626	0.4523	-0.1267	2.8392	-0.4543	1.4681	0.0208	-0.1284	0.0284	0.0891	-0.002	0.0477	-0.0998	0.0363	-0.0188	0.2102	0.0119	-0.0441	0.2762	-0.0084	0.2479	-16.6788	33.4143	47.3524
33	1.559	2.8598	2.7488	5.9361	5.4191	5.2896	-0.2236	0.0862	0.2121	-0.242	0.2133	-0.2014	-0.5243	0.4718	0.0103	0.5687	-0.0208	-0.0129	0.5743	0.0193	0.5863	-9.687	10.8052	39.7064
34	2.3372	-1.1282	-0.1332	2.2899	0.1818	3.1511	-0.0023	-0.5259	0.1159	0.4926	0.01	-0.2993	0.0069	0.3402	-0.0076	0.2737	-0.0175	0.0058	0.2343	0.0146	0.2768	-12.4289	15.5417	62.4773
35	0.414	-0.9323	-0.6712	5.3029	3.2378	6.5448	-0.1421	-0.1284	0.2943	0.0561	-0.0562	-0.1407	-0.4517	0.2495	0.1983	0.4668	0.0976	-0.0332	0.3978	0.0659	0.4806	-21.367	23.8096	67.1265
36	3.7073	-0.1366	1.2653	1.5567	0.6679	2.8303	0.0246	-0.0235	-0.1219	-0.0076	0.0237	0.0109	0.0843	-0.0805	-0.0482	0.3826	-0.0035	0.042	0.3719	0.0099	0.3598	-15.0568	-22.0858	17.6449
37	1.2607	-0.5334	-0.6768	1.8461	0.8184	3.3552	-0.0197	0.1378	-0.0654	0.0773	0.0117	0.2532	0.0471	-0.2984	0.0079	0.3235	0.0006	-0.0317	0.2559	0.0288	0.3186	-20.5239	-16.8345	30.3148
38	8.1405	-0.4229	3.5897	0.4139	0.0253	2.5906	-0.0611	0.429	0.3339	0.07	-0.1435	-0.3683	0.0373	0.674	0.2046	0.585	-0.0045	0.0184	0.6187	0.0415	0.6333	-1.5994	-7.9119	46.9227
39	4.2658	0.3446	0.501	2.6845	0.4198	1.693	-0.0103	0.1619	0.3342	-0.1175	0.0692	0.4185	-0.2393	-0.3095	-0.059	0.3226	0.0134	0.0191	0.3125	-0.0351	0.2528	-28.2174	-2.5075	43.5776
40	5.8224	1.5909	-2.5189	0.75	-0.6823	1.4341	-0.0079	0.1492	0.0176	-0.2201	0.0223	-0.4945	-0.0832	0.4962	-0.0144	0.8795	-0.0144	0.0305	0.9357	-0.0134	0.9296	-37.8875	-1.6224	27.6196
41	2.7516	0.1184	-0.087	1.0929	-0.0987	1.5082	-0.0226	0.0566	0.0063	-0.0415	-0.0282	-0.1399	-0.0581	0.0553	0.0509	0.3079	-0.0036	-0.0044	0.2482	-0.0332	0.2392	16.6917	-4.0847	68.3981
42	1.0851	-2.3305	0.3409	5.7321	-0.8628	0.1681	0.0507	0.2199	-0.174	-0.3628	-0.0556	-0.0196	0.1916	0.0477	0.0049	0.5606	-0.0123	0.0133	0.58	-0.009	0.5696	2.2546	8.724	51.7137
43	1.9535	0.7537	1.0952	3.7192	-0.2823	1.9063	-0.0081	0.2197	-0.2722	-0.1615	-0.0029	0.208	0.2982	-0.2445	0.011	0.2616	0.0123	0.0061	0.3075	0.0001	0.2983	-6.7782	-10.7728	60.9826
44	2.9117	1.5329	-0.9032	1.3317	-1.2572	3.5879	-0.0461	-0.1734	0.2105	0.3197	0.0254	0.3294	-0.1867	-0.2103	0.0207	0.4208	-0.0035	0.0283	0.4211	0.0247	0.396	-6.6858	-15.0225	75.686
45	3.6697	2.181	-3.8166	2.1827	-3.2331	7.382	-0.0885	0.8934	0.7062	-0.5764	0.1269	-0.0951	-0.5482	0.2369	-0.0384	0.9915	-0.0235	0.0548	0.9028	0.1016	0.8782	4.0354	-27.1125	63.9018
46	3.2901	1.1866	-0.4485	2.122	0.1847	2.2146	0.0328	-0.016	-0.0494	-0.0351	-0.019	-0.1969	-0.0101	0.0582	-0.0137	0.3454	0.0421	-0.0098	0.3332	-0.0019	0.3444	50.9735	13.1998	60.9607
47	1.072	-0.308	-0.5139	2.2078	1.0684	1.8189	0.0247	0.0469	0.0124	-0.0769	-0.0232	-0.2738	0.1096	0.2494	-0.0016	0.3525	-0.0239	-0.0014	0.3305	0.0404	0.3067	53.9129	2.4535	51.4886
48	2.0434	3.3024	0.3052	5.9874	0.6427	0.2667	0.0249	0.1674	0.5762	0.0241	0.0532	0.3557	-0.3635	0.0625	-0.0781	0.7414	0.0085	0.0255	0.7103	0.0124	0.7463	36.902	-10.0232	37.8869
49	4.8075	0.6476	0.0771	1.3183	0.5506	2.6217	0.0003	0.3749	0.1466	-0.3182	-0.0427	-0.3213	-0.1005	0.3546	0.0423	0.4374	0.0109	0.0026	0.3864	-0.0197	0.4038	60.4352	-6.8091	32.452
50	4.926	2.8704	-0.0449	3.1711	0.9177	0.9189	0.0887	0.1788	0.2777	0.0117	-0.005	-0.1548	-0.3978	0.1638	-0.0837	0.6638	0.0099	-0.0091	0.6816	-0.026	0.5478	69.9755	-6.8067	41.5019
51	3.7007	-0.406	0.0111	1.2445	-0.1668	1.5472	-0.0078	-0.1291	-0.1615	0.0484	0.0554	0.0459	0.1233	-0.1055	-0.0475	0.4083	-0.0273	0.0009	0.3086	-0.0298	0.3352	15.9351	-35.4627	32.2389
52	2.5368	0.2016	-0.7364	3.8245	-1.3165	4.1889	0.0172	0.0775	0.1983	0.0347	0.0314	-0.0617	-0.2887	0.0528	-0.0485	0.2795	0.0062	-0.0648	0.4036	-0.0591	0.3773	26.9603	-29.8857	28.7728
53	0.3064	0.1844	-0.2176	0.9351	-1.1227	1.9872	0.0687	0.0392	0.4556	0.377	0.1865	0.3197	-1.0201	-0.4281	-0.2552	0.7288	0.0643	0.0196	0.5964	0.0103	0.7056	33.3185	-15.5401	23.6563
54	2.588	0.6562	0.9679	2.6001	-1.8208	2.5779	0.0233	-0.3129	-0.0173	0.3505	-0.0294	-0.098	0.0267	0.1429	0.0062	0.4067	0.0435	-0.0034	0.4414	-0.0092	0.4013	42.2849	-30.2738	39.9484
55	2.6896	-3.5334	-0.5489	5.8406	0.8955	0.5374	0.0255	0.1303	0.6295	-0.1707	-0.032	0.1411	-0.5707	-0.2961	0.0065	0.9329	0.0547	-0.0296	0.8462	0.0203	0.9555	31.5391	-36.4033	53.9383
56	1.2939	-0.8609	0.185	2.9739	-0.655	1.7275	0.0255	-0.0236	-0.233	-0.0487	-0.007	0.0908	0.1489	0.0278	-0.0186	0.2827	-0.0337	0.0111	0.3519	-0.0103	0.3175	49.4105	1.5972	-5.6382
57	3.0833	-0.1342	-0.2766	3.5438	0.5618	4.8277	0.0003	0.1657	-0.2433	-0.1768	-0.0171	-0.0864	0.2119	0.1094	0.0167	0.3063	-0.0333	-0.0227	0.287	0.032	0.3224	52.8689	-7.7814	4.7263
58	0.4533	0.1201	0.2011	4.6081	5.2299	6.2245	-0.0845	-0.3614	0.4153	-0.0094	-0.4814	0.565	-0.3873	-0.6809	0.5659	0.5673	0.0353	-0.0258	0.6346	-0.0949	0.6708	48.7838	-0.5994	26.3319
59	1.7954	-0.1303	-0.782	2.6914	0.4399	2.4045	0.0021	0.2259	-0.5187	-0.0567	0.0049	0.1119	0.4453	-0.12	-0.0071	0.3566	0.0059	-0.0088	0.3451	0.0209	0.3305	48.4405	-22.7443	13.3355
60	0.0685	0.1353	0.0347	3.6959	1.5472	3.8584	-0.0515	0.1564	-0.0879	-0.4184	0.0293	0.4753	0.0018	-0.48	0.0221	0.685	-0.0077	0.0649	0.6353	0.0469	0.6412	55.0185	-26.1935	1.6465

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	46 - 104
2	X-RAY DIFFRACTION	2	A	105 - 215
3	X-RAY DIFFRACTION	3	A	231 - 241
4	X-RAY DIFFRACTION	4	A	242 - 343
5	X-RAY DIFFRACTION	5	A	344 - 350
6	X-RAY DIFFRACTION	6	B	46 - 192
7	X-RAY DIFFRACTION	7	B	193 - 233
8	X-RAY DIFFRACTION	8	B	234 - 241
9	X-RAY DIFFRACTION	9	B	242 - 343
10	X-RAY DIFFRACTION	10	B	344 - 350
11	X-RAY DIFFRACTION	11	C	46 - 75
12	X-RAY DIFFRACTION	12	C	76 - 212
13	X-RAY DIFFRACTION	13	C	213 - 244
14	X-RAY DIFFRACTION	14	C	245 - 343
15	X-RAY DIFFRACTION	15	C	344 - 350
16	X-RAY DIFFRACTION	16	D	46 - 233
17	X-RAY DIFFRACTION	17	D	234 - 240
18	X-RAY DIFFRACTION	18	D	241 - 265
19	X-RAY DIFFRACTION	19	D	266 - 343
20	X-RAY DIFFRACTION	20	D	344 - 350
21	X-RAY DIFFRACTION	21	E	46 - 191
22	X-RAY DIFFRACTION	22	E	192 - 233
23	X-RAY DIFFRACTION	23	E	234 - 244
24	X-RAY DIFFRACTION	24	E	245 - 344
25	X-RAY DIFFRACTION	25	E	345 - 350
26	X-RAY DIFFRACTION	26	F	46 - 64
27	X-RAY DIFFRACTION	27	F	65 - 230
28	X-RAY DIFFRACTION	28	F	231 - 244
29	X-RAY DIFFRACTION	29	F	245 - 343
30	X-RAY DIFFRACTION	30	F	344 - 350
31	X-RAY DIFFRACTION	31	G	46 - 80
32	X-RAY DIFFRACTION	32	G	81 - 233
33	X-RAY DIFFRACTION	33	G	234 - 241
34	X-RAY DIFFRACTION	34	G	242 - 320
35	X-RAY DIFFRACTION	35	G	321 - 350
36	X-RAY DIFFRACTION	36	H	46 - 104
37	X-RAY DIFFRACTION	37	H	105 - 215
38	X-RAY DIFFRACTION	38	H	227 - 244
39	X-RAY DIFFRACTION	39	H	245 - 343
40	X-RAY DIFFRACTION	40	H	344 - 350
41	X-RAY DIFFRACTION	41	I	46 - 233
42	X-RAY DIFFRACTION	42	I	234 - 241
43	X-RAY DIFFRACTION	43	I	242 - 324
44	X-RAY DIFFRACTION	44	I	325 - 343
45	X-RAY DIFFRACTION	45	I	344 - 350
46	X-RAY DIFFRACTION	46	J	46 - 97
47	X-RAY DIFFRACTION	47	J	98 - 215
48	X-RAY DIFFRACTION	48	J	231 - 241
49	X-RAY DIFFRACTION	49	J	242 - 320
50	X-RAY DIFFRACTION	50	J	321 - 350
51	X-RAY DIFFRACTION	51	K	46 - 176
52	X-RAY DIFFRACTION	52	K	177 - 232
53	X-RAY DIFFRACTION	53	K	233 - 244
54	X-RAY DIFFRACTION	54	K	245 - 342
55	X-RAY DIFFRACTION	55	K	343 - 350
56	X-RAY DIFFRACTION	56	L	46 - 161
57	X-RAY DIFFRACTION	57	L	162 - 215
58	X-RAY DIFFRACTION	58	L	227 - 244
59	X-RAY DIFFRACTION	59	L	245 - 324
60	X-RAY DIFFRACTION	60	L	325 - 350