Resolution: 2.1→2.18 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.327 / Mean I/σ(I) obs: 2.3 / Num. unique all: 1188 / % possible all: 44
-
Processing
Software
Name
Version
Classification
ProDC
datacollection
DENZO
datareduction
SOLVE
phasing
CNS
1.1
refinement
SCALEPACK
datascaling
Refinement
Method to determine structure: MAD / Resolution: 2.1→29.11 Å / Rfactor Rfree error: 0.005 / Data cutoff high absF: 2526793.24 / Data cutoff low absF: 0 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber Details: native data was used for refinement and was solved by transferring output model/phases from RESOLVE which were generated from a different almost isomorphous SeMet crystal.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.248
2323
9.9 %
Random
Rwork
0.22
-
-
-
all
0.247
23568
-
-
obs
0.22
28024
84.1 %
-
Displacement parameters
Biso mean: 42.9 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.3 Å2
0.37 Å2
0 Å2
2-
-
2.3 Å2
0 Å2
3-
-
-
-4.59 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.35 Å
0.3 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.37 Å
0.34 Å
Refinement step
Cycle: LAST / Resolution: 2.1→29.11 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3224
0
0
403
3627
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
c_bond_d
0.006
X-RAY DIFFRACTION
c_bond_d_na
X-RAY DIFFRACTION
c_bond_d_prot
X-RAY DIFFRACTION
c_angle_deg
1.2
X-RAY DIFFRACTION
c_angle_d_na
X-RAY DIFFRACTION
c_angle_d_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
23.5
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
0.76
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
X-RAY DIFFRACTION
c_mcangle_it
X-RAY DIFFRACTION
c_scbond_it
X-RAY DIFFRACTION
c_scangle_it
LS refinement shell
Resolution: 2.1→2.18 Å / Rfactor Rfree error: 0.038 / Total num. of bins used: 10
Rfactor
Num. reflection
% reflection
Rfree
0.41
116
9.8 %
Rwork
0.378
1072
-
obs
-
1188
44.2 %
+
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