Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9537 Å / Relative weight: 1
Reflection
Resolution: 4.1→43 Å / Num. obs: 4887 / % possible obs: 99.5 % / Observed criterion σ(I): 2 / Redundancy: 16.8 % / Biso Wilson estimate: 175.334 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 16.4
Reflection shell
Resolution: 4.1→4.3 Å / Redundancy: 8.3 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 3.5 / % possible all: 99.1
-
Processing
Software
Name
Version
Classification
BUSTER-TNT
refinement
XDS
datareduction
SCALA
datascaling
SHELXD
SOLOMONSHARP
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 4.1→25 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.3873
477
10 %
RANDOM
Rwork
0.325
-
-
-
obs
0.3314
4840
99.5 %
-
Displacement parameters
Biso mean: 179.12 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-8.60559481 Å2
0 Å2
0 Å2
2-
-
-8.60559481 Å2
0 Å2
3-
-
-
17.21118962 Å2
Refinement step
Cycle: LAST / Resolution: 4.1→25 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2207
0
0
0
2207
LS refinement shell
Resolution: 4.1→4.35 Å / Total num. of bins used: 9
Rfactor
Num. reflection
% reflection
Rfree
0.232
81
11.76 %
Rwork
0.2223
608
-
all
0.2235
689
-
obs
-
-
97.98 %
+
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