Mass: 18.015 Da / Num. of mol.: 29 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.2 Å3/Da / Density % sol: 44.18 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 22 % PEG 8000, 100 mM MES sodium salt pH 6.5, 200 mM ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Resolution: 2.9→40.12 Å / Cor.coef. Fo:Fc: 0.876 / Cor.coef. Fo:Fc free: 0.839 / SU B: 19.923 / SU ML: 0.376 / Cross valid method: THROUGHOUT / σ(F): 2 / ESU R Free: 0.505 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28346
262
4.7 %
RANDOM
Rwork
0.26067
-
-
-
all
0.26175
-
-
-
obs
0.2607
5266
95.34 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 33.574 Å2
Baniso -1
Baniso -2
Baniso -3
1-
6.07 Å2
-0 Å2
1.72 Å2
2-
-
-4.32 Å2
0 Å2
3-
-
-
-1.82 Å2
Refinement step
Cycle: LAST / Resolution: 2.9→40.12 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1813
0
5
29
1847
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.019
1869
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1781
X-RAY DIFFRACTION
r_angle_refined_deg
0.814
1.947
2534
X-RAY DIFFRACTION
r_angle_other_deg
0.603
3.004
4084
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.137
5
235
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
28.858
24.713
87
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.969
15
329
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.985
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.049
0.2
286
X-RAY DIFFRACTION
r_gen_planes_refined
0.002
0.02
2132
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
431
X-RAY DIFFRACTION
r_mcbond_it
0.653
3.364
934
X-RAY DIFFRACTION
r_mcbond_other
0.653
3.363
933
X-RAY DIFFRACTION
r_mcangle_it
1.256
5.035
1165
X-RAY DIFFRACTION
r_mcangle_other
1.255
5.036
1166
X-RAY DIFFRACTION
r_scbond_it
0.192
3.391
935
X-RAY DIFFRACTION
r_scbond_other
0.191
3.385
932
X-RAY DIFFRACTION
r_scangle_other
0.525
5.056
1362
X-RAY DIFFRACTION
r_long_range_B_refined
2.761
24.665
1842
X-RAY DIFFRACTION
r_long_range_B_other
2.762
24.679
1841
LS refinement shell
Resolution: 2.9→2.975 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.468
17
-
Rwork
0.319
393
-
obs
-
-
100 %
+
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