Monochromator: Varimax-HF / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5416 Å / Relative weight: 1
Reflection
Resolution: 2.5→50 Å / Num. obs: 7346 / % possible obs: 94.3 % / Redundancy: 4.2 % / Rmerge(I) obs: 0.034 / Net I/σ(I): 25.9
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
% possible all
2.5-2.59
2.5
0.138
89.4
2.59-2.69
3.4
0.105
96.3
2.69-2.82
4.4
0.103
100
2.82-2.96
4.6
0.076
100
2.96-3.15
4.6
0.055
100
3.15-3.39
4.6
0.049
100
3.39-3.73
4.2
0.047
65
3.73-4.27
3.9
0.034
92.7
4.27-5.38
4.5
0.026
99.4
5.38-50
4.6
0.029
99.4
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
PHASER
phasing
PHENIX
1.5_2
refinement
PDB_EXTRACT
3.005
dataextraction
StructureStudio
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→29.665 Å / Occupancy max: 1 / Occupancy min: 0.5 / SU ML: 0.15 / σ(F): 1.97 / Phase error: 38.61 / Stereochemistry target values: ML Details: To obtain the best possible geometry, this structure was refined with hydrogens whose coordinates were determined by the attached heavy atom. Authors state that although hydrogens cannot be ...Details: To obtain the best possible geometry, this structure was refined with hydrogens whose coordinates were determined by the attached heavy atom. Authors state that although hydrogens cannot be visualized at this resolution, they are present and contribute to scattering. The hydrogens are kept in this entry because independent assessment of many aspects of the geometry, including steric clashes, require their presence. Moreover, removing hydrogen atoms after refinement makes independent assessment of refinement statistics effectively irreproducible.
Rfactor
Num. reflection
% reflection
Rfree
0.2413
335
4.58 %
Rwork
0.2118
-
-
obs
0.2133
7320
93.97 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 58.572 Å2 / ksol: 0.356 e/Å3
Displacement parameters
Biso mean: 79.832 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-27.472 Å2
-0 Å2
0 Å2
2-
-
-27.472 Å2
-0 Å2
3-
-
-
48.576 Å2
Refinement step
Cycle: LAST / Resolution: 2.5→29.665 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1364
0
0
21
1385
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
1377
X-RAY DIFFRACTION
f_angle_d
0.844
1869
X-RAY DIFFRACTION
f_dihedral_angle_d
13.501
493
X-RAY DIFFRACTION
f_chiral_restr
0.046
234
X-RAY DIFFRACTION
f_plane_restr
0.005
242
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.5-2.59
0.3078
165
0.2219
3594
X-RAY DIFFRACTION
97
3.1492-29.6672
0.2249
170
0.2088
3391
X-RAY DIFFRACTION
91
+
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