Mass: 23484.424 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacteriaceae (bacteria) / Production host: Escherichia coli (E. coli)
Method to determine structure: SAD / Resolution: 1.6→47.72 Å / SU ML: 0.15 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 20.41 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.209
1775
5.07 %
Rwork
0.1841
-
-
obs
0.1853
35029
99.93 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.6→47.72 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1509
0
15
186
1710
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.013
X-RAY DIFFRACTION
f_angle_d
1.15
X-RAY DIFFRACTION
f_dihedral_angle_d
4.126
234
X-RAY DIFFRACTION
f_chiral_restr
0.055
238
X-RAY DIFFRACTION
f_plane_restr
0.012
269
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.6-1.64
0.2353
135
0.2016
2517
X-RAY DIFFRACTION
99
1.64-1.69
0.2365
130
0.1936
2503
X-RAY DIFFRACTION
100
1.69-1.75
0.2711
137
0.2322
2559
X-RAY DIFFRACTION
100
1.75-1.81
0.2331
134
0.2005
2512
X-RAY DIFFRACTION
100
1.81-1.88
0.1992
136
0.1893
2528
X-RAY DIFFRACTION
100
1.88-1.97
0.1963
132
0.1821
2558
X-RAY DIFFRACTION
100
1.97-2.07
0.1999
137
0.1775
2536
X-RAY DIFFRACTION
100
2.07-2.2
0.2385
137
0.1904
2555
X-RAY DIFFRACTION
100
2.2-2.37
0.1965
134
0.1708
2555
X-RAY DIFFRACTION
100
2.37-2.61
0.1865
139
0.1809
2568
X-RAY DIFFRACTION
100
2.61-2.99
0.228
136
0.1934
2566
X-RAY DIFFRACTION
100
2.99-3.76
0.2094
140
0.1766
2597
X-RAY DIFFRACTION
100
3.76-10
0.1949
148
0.1803
2700
X-RAY DIFFRACTION
100
Refinement TLS params.
Method: refined / Origin x: 30.8114 Å / Origin y: 41.4852 Å / Origin z: 19.8965 Å
11
12
13
21
22
23
31
32
33
T
0.179 Å2
0.0197 Å2
-0.0054 Å2
-
0.1372 Å2
0.0071 Å2
-
-
0.1407 Å2
L
0.8255 °2
1.0316 °2
0.421 °2
-
2.1948 °2
0.9827 °2
-
-
0.7027 °2
S
0.0016 Å °
-0.0077 Å °
-0.0214 Å °
-0.078 Å °
-0.0494 Å °
0.1132 Å °
0.0857 Å °
-0.0308 Å °
0.0452 Å °
Refinement TLS group
Selection details: all
+
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