Monochromator: NI FILTER (0.00015") / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 2.3→19 Å / Num. obs: 6626 / % possible obs: 94 % / Observed criterion σ(I): 0 / Redundancy: 3 % / Biso Wilson estimate: 31 Å2 / Rsym value: 0.059 / Net I/σ(I): 12.4
Reflection shell
Resolution: 2.3→2.38 Å / Redundancy: 2.2 % / Mean I/σ(I) obs: 1.8 / Rsym value: 0.48 / % possible all: 89
Reflection
*PLUS
Num. measured all: 19833 / Rmerge(I) obs: 0.059
Reflection shell
*PLUS
% possible obs: 89 % / Rmerge(I) obs: 0.475
-
Processing
Software
Name
Version
Classification
X-PLOR
3.843
modelbuilding
X-PLOR
3.843
refinement
DENZO
datareduction
SCALEPACK
datascaling
X-PLOR
3.843
phasing
Refinement
Method to determine structure: MIR / Resolution: 2.3→19 Å / Data cutoff high absF: 10000000 / Data cutoff low absF: 0.001 / Cross valid method: THROUGHOUT / σ(F): 0
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.288
511
8 %
RANDOM
Rwork
0.214
-
-
-
obs
0.214
6134
87 %
-
Displacement parameters
Biso mean: 41 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→19 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1027
0
0
14
1041
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
x_bond_d
0.01
X-RAY DIFFRACTION
x_bond_d_na
X-RAY DIFFRACTION
x_bond_d_prot
X-RAY DIFFRACTION
x_angle_d
X-RAY DIFFRACTION
x_angle_d_na
X-RAY DIFFRACTION
x_angle_d_prot
X-RAY DIFFRACTION
x_angle_deg
1.5
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
2.8
1.5
X-RAY DIFFRACTION
x_mcangle_it
X-RAY DIFFRACTION
x_scbond_it
5.2
2
X-RAY DIFFRACTION
x_scangle_it
LS refinement shell
Resolution: 2.3→2.4 Å / Total num. of bins used: 8
Rfactor
Num. reflection
% reflection
Rfree
0.533
46
7.9 %
Rwork
0.453
583
-
Xplor file
Refine-ID
Serial no
Param file
Topol file
X-RAY DIFFRACTION
1
PARHCSDX_TIP3.PRO
TOPHCSDX_TIP3.PRO
X-RAY DIFFRACTION
2
+
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