Mass: 36785.906 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermus phage TSP4 (virus) / Production host: Escherichia coli (E. coli)
Method to determine structure: SAD / Resolution: 2.194→45.78 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.918 / SU R Cruickshank DPI: 0.244 / Cross valid method: THROUGHOUT / SU R Blow DPI: 0.244 / SU Rfree Blow DPI: 0.209 / SU Rfree Cruickshank DPI: 0.21
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2784
1005
-
RANDOM
Rwork
0.2345
-
-
-
obs
0.2366
20538
97.8 %
-
Displacement parameters
Biso mean: 62.27 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-5.111 Å2
0 Å2
0 Å2
2-
-
-11.0649 Å2
0 Å2
3-
-
-
16.1759 Å2
Refine analyze
Luzzati coordinate error obs: 0.38 Å
Refinement step
Cycle: LAST / Resolution: 2.194→45.78 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2341
0
28
46
2415
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
2419
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.9
3286
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
832
SINUSOIDAL
2
X-RAY DIFFRACTION
t_gen_planes
405
HARMONIC
5
X-RAY DIFFRACTION
t_it
2419
HARMONIC
10
X-RAY DIFFRACTION
t_chiral_improper_torsion
303
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_utility_distance
10
HARMONIC
1
X-RAY DIFFRACTION
t_ideal_dist_contact
1931
SEMIHARMONIC
4
X-RAY DIFFRACTION
t_omega_torsion
3.09
X-RAY DIFFRACTION
t_other_torsion
18.12
LS refinement shell
Resolution: 2.194→2.21 Å
Rfactor
Num. reflection
% reflection
Rfree
0.5311
18
-
Rwork
0.4326
-
-
obs
-
-
82.22 %
Refinement TLS params.
Origin x: 20.2496 Å / Origin y: 16.6061 Å / Origin z: 142.517 Å
11
12
13
21
22
23
31
32
33
T
0.2896 Å2
0.0166 Å2
0.0379 Å2
-
-0.1859 Å2
-0.0021 Å2
-
-
-0.3091 Å2
L
0.9158 °2
0.1919 °2
-0.6192 °2
-
0 °2
-0.1983 °2
-
-
3.5524 °2
S
-0.0476 Å °
0.1349 Å °
0.4071 Å °
0.1349 Å °
-0.0404 Å °
0.015 Å °
0.4071 Å °
0.015 Å °
0.088 Å °
Refinement TLS group
Selection details: { A|0 - 296 }
+
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