PDB-4fma: EspG structure

Basic information

• Entry: Database: PDB / ID: 4fma
• Title: EspG structure
• Components: EspG protein
• Keywords: PROTEIN BINDING / alpha and beta fold / Rab1 GAP / Rab1 GTPase

Function / homology

Function:

cysteine-type endopeptidase activity / proteolysis / extracellular region / metal ion binding

Domain/homology:

EspG protein, N-terminal domain / Cysteine protease, VirA/EspG / Cysteine protease, VirA/EspG, N-terminal / EspG protein / Nuclear Transport Factor 2; Chain: A, / Roll / Alpha Beta

Component:

ACETIC ACID / FORMIC ACID / EspG protein

• Biological species: Escherichia coli (E. coli)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.15 Å
• Authors: Shao, F. / Zhu, Y. / Hu, L.
• Citation: Journal: Cell(Cambridge,Mass.) / Year: 2012; Title: Structurally Distinct Bacterial TBC-like GAPs Link Arf GTPase to Rab1 Inactivation to Counteract Host Defenses.; Authors: Dong, N. / Zhu, Y. / Lu, Q. / Hu, L. / Zheng, Y. / Shao, F.

History

Deposition	Jun 16, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 5, 2012	Provider: repository / Type: Initial release
Revision 1.1	Oct 3, 2012	Group: Database references
Revision 1.2	Dec 5, 2018	Group: Data collection / Source and taxonomy / Category: entity_src_gen / Item: _entity_src_gen.pdbx_host_org_ncbi_taxonomy_id
Revision 1.3	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Assembly

Deposited unit

A: EspG protein

B: EspG protein

C: EspG protein

D: EspG protein

E: EspG protein

F: EspG protein

G: EspG protein

H: EspG protein

I: EspG protein

J: EspG protein

K: EspG protein

L: EspG protein

hetero molecules

Summary:

• 467 kDa, 12 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	467,304	38
Polymers	466,506	12
Non-polymers	798	26
Water	46,929	2605

1

A: EspG protein

hetero molecules

Summary:

• defined by author
• 39 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	39,016	5
Polymers	38,876	1
Non-polymers	141	4
Water	18	1

Symmetry operations:

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

2

B: EspG protein

hetero molecules

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,946	3
Polymers	38,876	1
Non-polymers	70	2
Water	18	1

Symmetry operations:

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

3

C: EspG protein

hetero molecules

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,924	3
Polymers	38,876	1
Non-polymers	49	2
Water	18	1

Symmetry operations:

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

4

D: EspG protein

hetero molecules

Summary:

• defined by author
• 39 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,994	5
Polymers	38,876	1
Non-polymers	119	4
Water	18	1

Symmetry operations:

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

5

E: EspG protein

hetero molecules

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,900	2
Polymers	38,876	1
Non-polymers	24	1
Water	18	1

Symmetry operations:

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

6

F: EspG protein

hetero molecules

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,924	3
Polymers	38,876	1
Non-polymers	49	2
Water	18	1

Symmetry operations:

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

7

G: EspG protein

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,876	1
Polymers	38,876	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

8

H: EspG protein

hetero molecules

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,900	2
Polymers	38,876	1
Non-polymers	24	1
Water	18	1

Symmetry operations:

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

9

I: EspG protein

hetero molecules

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,924	3
Polymers	38,876	1
Non-polymers	49	2
Water	18	1

Symmetry operations:

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

10

J: EspG protein

hetero molecules

Summary:

• defined by author
• 39 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,984	4
Polymers	38,876	1
Non-polymers	109	3
Water	18	1

Symmetry operations:

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

11

K: EspG protein

Summary:

• defined by author
• 38.9 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	38,876	1
Polymers	38,876	1
Non-polymers	0	0
Water	18	1

Symmetry operations:

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

12

L: EspG protein

hetero molecules

Summary:

• defined by author
• 39 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	39,040	6
Polymers	38,876	1
Non-polymers	165	5
Water	18	1

Symmetry operations:

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

13

A: EspG protein

hetero molecules

C: EspG protein

hetero molecules

Summary:

• defined by software
• 77.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,940	8
Polymers	77,751	2
Non-polymers	189	6
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	3_655	-x+1,y+1/2,-z+1/2	1

Calculated values:

Buried area	3300 Å2
ΔGint	-39 kcal/mol
Surface area	29980 Å2
Method	PISA

14

F: EspG protein

hetero molecules

B: EspG protein

hetero molecules

Summary:

• defined by software
• 77.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,870	6
Polymers	77,751	2
Non-polymers	119	4
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	4_466	x-1/2,-y+3/2,-z+1	1

Calculated values:

Buried area	2750 Å2
ΔGint	-31 kcal/mol
Surface area	29970 Å2
Method	PISA

15

D: EspG protein

K: EspG protein

hetero molecules

Summary:

• defined by software
• 77.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,870	6
Polymers	77,751	2
Non-polymers	119	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2540 Å2
ΔGint	-29 kcal/mol
Surface area	29350 Å2
Method	PISA

16

E: EspG protein

I: EspG protein

hetero molecules

Summary:

• defined by software
• 77.8 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,824	5
Polymers	77,751	2
Non-polymers	73	3
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2800 Å2
ΔGint	-32 kcal/mol
Surface area	29530 Å2
Method	PISA

17

L: EspG protein

hetero molecules

G: EspG protein

Summary:

• defined by software
• 77.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,916	7
Polymers	77,751	2
Non-polymers	165	5
Water	36	2

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	3_645	-x+1,y-1/2,-z+1/2	1

Calculated values:

Buried area	2940 Å2
ΔGint	-25 kcal/mol
Surface area	29410 Å2
Method	PISA

18

H: EspG protein

J: EspG protein

hetero molecules

Summary:

• defined by software
• 77.9 kDa, 2 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	77,884	6
Polymers	77,751	2
Non-polymers	133	4
Water	36	2

Symmetry operations:

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

Calculated values:

Buried area	2750 Å2
ΔGint	-34 kcal/mol
Surface area	29400 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	94.615, 167.739, 361.690
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121

Components

#1: Protein

A B C D E F G H I J K L
EspG protein

Details:

Mass: 38875.531 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: espG / Plasmid: pGEX-6p-2 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q5WMC0

#2: Chemical

A-401 A-402 B-401 C-401 C-402 D-401 D-402 D-403 E-401 F-401 F-402 H-401 I-401 I-402 J-401 J-402 L-401 L-402 L-403
ChemComp-MG / MAGNESIUM ION

Details:

Mass: 24.305 Da / Num. of mol.: 19 / Source method: obtained synthetically / Formula: Mg

#3: Chemical

A-403 A-404 B-402 D-404 L-404 L-405
ChemComp-FMT / FORMIC ACID / Formic acid

Details:

Mass: 46.025 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: CH₂O₂

#4: Chemical

J-403 ChemComp-ACY / ACETIC ACID / Acetic acid

Details:

Mass: 60.052 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₄O₂

#5: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 2605 / 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: 3.08 ų/Da / Density % sol: 60.02 %
• Crystal grow: Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 ; Details: 2.5 M sodium formate, 0.1 M Bis-Tis propane (pH 7.0), and 0.2 M magnesium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: Photon Factory / Beamline: AR-NW12A / Wavelength: 1 Å
• Detector: Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jan 1, 2008
• Radiation: Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.15→50 Å / Num. all: 310382 / Num. obs: 310382 / % possible obs: 100 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 7.5 % / R_merge(I) obs: 0.065 / Χ²: 0.975 / Net I/σ(I): 11.1

Reflection shell

Resolution (Å)	Redundancy (%)	Rmerge(I) obs	Num. unique all	Χ2	Diffraction-ID	% possible all
2.15-2.23	7.5	0.412	30660	0.753	1	99.9
2.23-2.32	7.5	0.324	30824	0.929	1	99.9
2.32-2.42	7.5	0.229	30797	0.757	1	100
2.42-2.55	7.5	0.185	30796	0.78	1	100
2.55-2.71	7.5	0.144	30920	0.814	1	100
2.71-2.92	7.5	0.101	30887	0.841	1	100
2.92-3.21	7.5	0.065	31009	0.935	1	100
3.21-3.68	7.5	0.05	31110	1.249	1	100
3.68-4.63	7.4	0.044	31308	1.684	1	100
4.63-50	7.2	0.027	32071	1.014	1	99.7

Processing

Software

Name	Version	Classification	NB
SCALEPACK		data scaling
REFMAC	5.5.0072	refinement
PDB_EXTRACT	3.11	data extraction
ADSC	Quantum	data collection
DENZO		data reduction
SOLVE		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.15→50 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.926 / Occupancy max: 1 / Occupancy min: 1 / SU B: 10.987 / SU ML: 0.13 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.207 / ESU R Free: 0.18 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2388	15668	5.1 %	RANDOM
Rwork	0.2001	-	-	-
all	0.202	310382	-	-
obs	0.202	310196	99.78 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso max: 68.32 Ų / B_iso mean: 37.119 Ų / B_iso min: 2 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	0.72 Å2	0 Å2	0 Å2
2-	-	1.93 Å2	0 Å2
3-	-	-	-2.65 Å2

Refinement step

Cycle: LAST / Resolution: 2.15→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	31998	0	41	2605	34644

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.022	32636
X-RAY DIFFRACTION	r_angle_refined_deg	1.145	1.971	44307
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.4	5	4129
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.693	24.384	1460
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.739	15	5565
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.028	15	243
X-RAY DIFFRACTION	r_chiral_restr	0.084	0.2	5154
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.021	24634
X-RAY DIFFRACTION	r_mcbond_it	0.44	1.5	20815
X-RAY DIFFRACTION	r_mcangle_it	0.851	2	33726
X-RAY DIFFRACTION	r_scbond_it	1.259	3	11821
X-RAY DIFFRACTION	r_scangle_it	2.128	4.5	10581

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	2.5791	0.4034	0.0803	2.5289	0.9492	6.2324	-0.0753	-0.092	0.1465	0.1844	-0.0673	-0.0307	-0.1359	0.3968	0.1426	0.0258	-0.0213	-0.0229	0.2029	0.0926	0.1426	54.8499	98.6211	93.4147
2	1.0339	-0.1283	0.2124	0.7697	-0.1863	1.3704	0.0043	0.077	0.0113	0.0579	-0.0704	0.0281	-0.01	-0.0127	0.0662	0.0059	0.0079	0.0034	0.1437	0.0394	0.0833	39.7963	90.3517	90.4784
3	0.9041	-0.0957	0.1677	0.8898	-0.2548	1.8573	-0.0312	-0.0151	-0.062	0.0354	-0.0566	-0.0193	0.0748	-0.1296	0.0878	0.0089	0.0064	0.0056	0.1428	0.0354	0.0962	37.6729	87.0662	93.1381
4	3.8857	-0.6521	4.3675	1.425	0.0262	12.0217	0.0179	0.3537	0.0291	-0.3505	-0.2046	-0.2691	0.3199	1.1321	0.1867	0.1788	0.0507	0.0634	0.2018	0.0888	0.1186	58.4639	105.3265	201.2352
5	5.1952	0.6397	-1.0015	2.6861	-0.0535	5.1333	-0.0864	0.3368	-0.0447	-0.0998	-0.0188	-0.1056	-0.2816	0.0952	0.1051	0.1191	-0.0674	-0.024	0.0607	0.0221	0.0373	49.6553	105.6051	209.7066
6	0.6676	0.0478	0.1638	1.1005	-0.0982	1.7169	-0.0091	0.0302	-0.0008	-0.0285	-0.0465	0.0069	0.0515	-0.0394	0.0556	0.0793	-0.0307	-0.0111	0.0175	0.0087	0.0526	36.6092	95.9001	209.1063
7	5.4361	-1.1937	3.2874	5.5206	-1.8955	6.8582	0.0119	-0.9031	-0.621	0.7176	0.0528	0.3359	0.4155	-0.9707	-0.0646	0.2108	-0.1414	0.1414	0.5153	-0.0344	0.2287	25.8088	9.7938	148.481
8	1.3054	0.2786	0.3569	0.6005	0.231	1.9453	-0.0116	-0.0654	-0.0861	0.114	-0.0735	0.0677	0.0945	-0.2563	0.085	0.0299	-0.0102	0.0111	0.1083	-0.0662	0.0753	38.1865	14.054	129.3015
9	0.8845	0.0876	0.7587	8.1768	-4.3894	8.9941	0.0448	0.0775	-0.1101	0.6159	-0.1275	-0.0407	-0.6172	0.3479	0.0827	0.0675	-0.0004	-0.0281	0.1606	-0.0841	0.1241	47.1094	16.8816	129.5882
10	2.0389	-0.7147	-2.6086	3.1489	-0.6643	8.468	-0.0568	-0.4348	-0.2715	0.3008	-0.1349	-0.4651	0.4527	0.8138	0.1917	0.1706	-0.0261	-0.0397	0.1366	0.0689	0.2801	28.5452	42.2335	220.7637
11	1.003	-0.2644	-0.4406	2.5294	0.1142	1.6299	-0.0651	-0.0776	-0.1226	-0.0794	0.0265	0.0447	0.189	-0.0273	0.0386	0.1116	-0.0536	0.0276	0.043	0.0063	0.046	19.1821	52.7893	216.4146
12	1.8247	0.2332	-0.9769	1.5485	-0.1517	1.9759	-0.0744	-0.0491	-0.0512	-0.1254	-0.0053	-0.0751	-0.0111	0.0548	0.0797	0.1061	-0.0534	0.0378	0.0341	-0.0202	0.0517	25.8297	66.5474	208.7227
13	1.0769	-0.3978	-0.164	1.4284	0.0136	1.8154	-0.1011	0.1019	-0.1652	-0.149	0.0176	0.0539	0.3298	0.0557	0.0835	0.097	0.0171	0.0479	0.0797	0.0491	0.088	55.0019	55.563	104.3069
14	0.8872	-0.1985	0.3991	1.4003	-0.4444	2.5582	-0.1229	0.0197	-0.1178	0.216	0.067	0.0264	0.2064	0.0727	0.0559	0.1033	0.055	0.065	0.0822	0.0709	0.0854	53.4405	58.4171	122.6458
15	2.6861	0.4367	1.3446	2.1189	-0.0932	3.5881	-0.0598	0.0486	-0.0321	-0.0346	0.072	0.1899	0.0582	-0.0728	-0.0122	0.0519	0.0497	0.0552	0.0678	0.0678	0.0847	50.3837	62.8912	111.2244
16	2.687	-0.1008	0.6041	4.1701	0.2958	3.6049	-0.0678	0.3609	-0.2561	-0.4338	-0.1329	-0.0016	0.4082	0.3079	0.2007	0.1744	0.0638	0.0892	0.1064	-0.0085	0.084	13.2125	137.394	98.3275
17	0.4791	-0.1777	0.2559	1.3697	-0.6344	2.1445	-0.0611	0.0374	-0.0948	0.0507	0.0233	0.1009	0.2564	0.0092	0.0377	0.0671	0.0092	0.0501	0.0307	0.0143	0.0699	2.7755	144.8224	117.1868
18	2.2431	0.0957	1.4261	1.5065	-0.4621	3.6743	-0.0694	0.0554	0.019	-0.0714	-0.0222	0.1215	0.0747	0.0098	0.0915	0.0439	0.0134	0.0379	0.0186	0.0096	0.0618	3.061	149.0894	111.7372
19	4.6326	0.7143	-0.5046	4.4751	-1.5049	4.4921	0.0144	-0.1673	-0.1423	0.4778	-0.138	0.354	0.2226	-0.4865	0.1236	0.1741	-0.0891	0.1047	0.176	-0.0984	0.1002	70.2503	101.8818	141.2654
20	2.2135	0.1192	-0.2158	0.7793	0.2182	2.0489	0.074	-0.0307	-0.2485	0.2764	-0.0268	0.0027	0.3282	-0.0205	-0.0472	0.1677	-0.0139	0.0033	0.0328	-0.0209	0.0557	84.4574	97.3067	135.0346
21	2.4406	0.0405	0.7661	1.6863	0.1533	2.1738	0.0056	0.3159	-0.1573	0.0785	0.0432	0.1085	0.2444	-0.0771	-0.0489	0.0742	-0.0178	0.0159	0.1281	-0.0663	0.0567	81.2841	99.4348	122.4157
22	0.998	-0.4345	0.2661	1.0809	-0.2273	1.9887	-0.0921	-0.1735	0.0441	0.0661	-0.0245	0.1123	-0.3543	-0.3887	0.1166	0.1506	0.0874	-0.0778	0.1176	-0.0453	0.0763	14.0722	124.8186	194.052
23	1.5487	-0.5877	0.5387	1.4864	-0.7633	3.0119	0.014	0.0182	-0.0416	-0.0643	-0.0606	0.11	-0.1728	-0.2415	0.0466	0.1265	0.0696	-0.0869	0.0503	-0.0466	0.0631	17.2284	120.1137	184.6938
24	11.7714	0.7366	-0.3547	5.9867	0.1878	0.0186	0.1648	-0.8012	-0.5472	0.3015	-0.2164	0.9551	0.0063	0.0085	0.0516	0.1011	-0.0104	0.0233	0.2534	0.0252	0.2381	4.1463	110.6286	202.6073
25	2.7591	0.5075	-0.775	6.6012	-1.476	7.0667	0.2892	-0.5177	0.3294	0.8061	-0.1947	-0.4115	-0.4142	1.0352	-0.0945	0.2297	-0.0319	0.0142	0.2961	0.0328	0.2193	61.5914	64.7059	160.6348
26	1.6095	0.112	-1.0788	1.2352	-0.611	2.6971	0.2535	0.1277	0.2186	0.0937	-0.0225	0.1025	-0.4333	-0.2541	-0.231	0.2258	0.1284	0.1129	0.0819	0.0685	0.1063	40.8237	68.9128	151.307
27	11.1584	6.3602	1.2773	12.3649	2.9152	7.5212	0.2121	-0.9449	0.2288	0.4952	-0.1028	-0.5555	-0.0925	0.4899	-0.1092	0.2079	0.032	0.0055	0.2041	-0.0535	0.1911	46.9764	71.282	172.0716
28	1.7143	0.6157	0.896	1.1586	1.6885	10.5076	0.0221	0.343	0.1768	-0.214	-0.0907	-0.1583	-0.6078	0.7966	0.0686	0.1388	0.0618	-0.0335	0.254	0.0589	0.2069	23.0041	126.0322	140.2025
29	1.2478	0.0237	0.6067	1.6332	-0.026	2.2037	-0.0071	0.0711	-0.0752	0.0447	0.0773	-0.1458	0.1763	0.1671	-0.0702	0.1614	0.1158	-0.0584	0.089	-0.0501	0.0514	19.1694	109.4321	150.7177
30	1.519	0.0244	1.0938	1.4925	0.4415	2.6967	0.094	0.1289	-0.2954	0.1475	0.062	-0.0332	0.4147	0.1094	-0.156	0.2444	0.1063	-0.0893	0.0654	-0.0604	0.1275	16.1076	100.5882	146.5819
31	3.6142	-0.1869	1.8373	7.1362	-0.5435	4.3826	-0.1374	0.6855	-0.0463	-0.3875	-0.0851	1.0711	0.2041	-0.9526	0.2225	0.1038	-0.119	0.0169	0.6317	-0.1447	0.2485	8.5168	35.8577	156.701
32	1.8637	0.6447	-0.5076	1.5182	-0.0592	2.38	0.1289	0.0945	-0.0351	0.185	-0.1318	0.0975	-0.0084	-0.2245	0.0029	0.1031	-0.0116	0.0593	0.0604	-0.0218	0.045	21.907	43.3236	173.4852
33	1.644	-3.1146	-0.2098	8.8337	-4.5549	10.6542	0.2853	0.1535	-0.1077	-0.468	0.0311	0.7689	-0.3384	-1.0831	-0.3164	0.1732	0.1524	0.0081	0.276	-0.0456	0.3232	9.8015	55.3335	161.4871
34	3.223	0.5405	0.598	2.0184	0.2961	4.3208	0.0373	0.1428	0.2155	0.1489	-0.0502	-0.1054	-0.1103	0.31	0.013	0.0163	-0.0279	-0.009	0.2129	0.0185	0.1574	13.6973	15.0218	94.9314
35	1.784	-0.0996	0.7855	1.0395	-0.4395	1.1568	-0.043	0.0707	0.1482	0.0575	0.0324	0.0675	-0.0595	-0.0782	0.0106	0.0064	0.0011	0.0113	0.1557	0.0265	0.0788	-8.5637	10.0896	90.2538
36	1.9059	-0.4749	0.7335	2.163	-0.0727	3.7548	-0.004	0.0583	0.0354	0.1621	-0.0671	-0.0706	0.0967	0.0194	0.0711	0.0166	-0.0068	0.0067	0.1255	0.032	0.0847	-3.5488	5.2579	94.0488

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 73
2	X-RAY DIFFRACTION	2	A	74 - 214
3	X-RAY DIFFRACTION	3	A	215 - 350
4	X-RAY DIFFRACTION	4	B	1 - 21
5	X-RAY DIFFRACTION	5	B	22 - 70
6	X-RAY DIFFRACTION	6	B	71 - 351
7	X-RAY DIFFRACTION	7	C	1 - 24
8	X-RAY DIFFRACTION	8	C	25 - 331
9	X-RAY DIFFRACTION	9	C	332 - 350
10	X-RAY DIFFRACTION	10	D	1 - 36
11	X-RAY DIFFRACTION	11	D	37 - 150
12	X-RAY DIFFRACTION	12	D	151 - 350
13	X-RAY DIFFRACTION	13	E	1 - 184
14	X-RAY DIFFRACTION	14	E	185 - 271
15	X-RAY DIFFRACTION	15	E	272 - 351
16	X-RAY DIFFRACTION	16	F	2 - 94
17	X-RAY DIFFRACTION	17	F	95 - 269
18	X-RAY DIFFRACTION	18	F	276 - 351
19	X-RAY DIFFRACTION	19	G	2 - 79
20	X-RAY DIFFRACTION	20	G	80 - 161
21	X-RAY DIFFRACTION	21	G	162 - 350
22	X-RAY DIFFRACTION	22	H	2 - 198
23	X-RAY DIFFRACTION	23	H	199 - 346
24	X-RAY DIFFRACTION	24	H	347 - 351
25	X-RAY DIFFRACTION	25	I	1 - 28
26	X-RAY DIFFRACTION	26	I	29 - 346
27	X-RAY DIFFRACTION	27	I	347 - 351
28	X-RAY DIFFRACTION	28	J	2 - 23
29	X-RAY DIFFRACTION	29	J	24 - 225
30	X-RAY DIFFRACTION	30	J	226 - 350
31	X-RAY DIFFRACTION	31	K	1 - 33
32	X-RAY DIFFRACTION	32	K	34 - 345
33	X-RAY DIFFRACTION	33	K	346 - 351
34	X-RAY DIFFRACTION	34	L	2 - 103
35	X-RAY DIFFRACTION	35	L	104 - 271
36	X-RAY DIFFRACTION	36	L	274 - 351