Monochromator: DOUBLE CRYSTAL MONOCHROMATOR 28.290M / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97623 Å / Relative weight: 1
Reflection
Resolution: 2.85→28.46 Å / Num. obs: 9235 / % possible obs: 98.5 % / Redundancy: 2.8 % / Biso Wilson estimate: 36.34 Å2 / Rmerge(I) obs: 0.174 / Net I/σ(I): 7.4
Reflection shell
Resolution: 2.85→3 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.578 / Mean I/σ(I) obs: 2.4 / % possible all: 98
-
Processing
Software
Name
Version
Classification
NB
Aimless
0.1.27
datascaling
PHENIX
1.8_1069
refinement
PDB_EXTRACT
3.14
dataextraction
xia2
datareduction
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.85→28.46 Å / SU ML: 0.35 / σ(F): 1.97 / Phase error: 30.86 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING
Rfactor
Num. reflection
% reflection
Rfree
0.278
440
4.77 %
Rwork
0.239
-
-
obs
0.241
9225
98.5 %
all
-
9377
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 28.2 Å2
Refinement step
Cycle: LAST / Resolution: 2.85→28.46 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3311
0
0
0
3311
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.014
3371
X-RAY DIFFRACTION
f_angle_d
1.37
4558
X-RAY DIFFRACTION
f_dihedral_angle_d
16.452
1252
X-RAY DIFFRACTION
f_chiral_restr
0.108
508
X-RAY DIFFRACTION
f_plane_restr
0.006
601
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.8501-3.262
0.3599
149
0.3037
2898
X-RAY DIFFRACTION
98
3.262-4.1078
0.2822
140
0.241
2948
X-RAY DIFFRACTION
98
4.1078-28.4594
0.2391
151
0.2073
2939
X-RAY DIFFRACTION
99
+
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