Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 13, 2009
Radiation
Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 1.68→40 Å / Num. obs: 14366 / % possible obs: 97.92 % / Observed criterion σ(I): 3 / Redundancy: 6 % / Rsym value: 0.04 / Net I/σ(I): 51.8
Reflection shell
Resolution: 1.68→1.74 Å / Redundancy: 5.4 % / Rsym value: 0.246 / % possible all: 83.2
-
Processing
Software
Name
Version
Classification
PHENIX
1.6_289
refinement
SHELX
C/D/E
modelbuilding
REFMAC
5.5.0072
refinement
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
C/D/E
phasing
HKL-2000
datacollection
Refinement
Method to determine structure: SAD / Resolution: 1.694→26.333 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.957 / SU ML: 0.19 / σ(F): 1.36 / Phase error: 17.38 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Rfree
0.1856
720
5.02 %
Rwork
0.1508
-
-
obs
0.1525
14348
99.26 %
all
-
13585
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 66.305 Å2 / ksol: 0.368 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
3.3629 Å2
-0 Å2
-0.416 Å2
2-
-
-3.9167 Å2
0 Å2
3-
-
-
-1.3701 Å2
Refinement step
Cycle: LAST / Resolution: 1.694→26.333 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
913
0
28
106
1047
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
1011
X-RAY DIFFRACTION
f_angle_d
1.144
1377
X-RAY DIFFRACTION
f_dihedral_angle_d
15.515
391
X-RAY DIFFRACTION
f_chiral_restr
0.072
167
X-RAY DIFFRACTION
f_plane_restr
0.005
167
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.6944-1.8252
0.2153
137
0.1341
2687
X-RAY DIFFRACTION
98
1.8252-2.0088
0.1986
140
0.12
2734
X-RAY DIFFRACTION
100
2.0088-2.2994
0.187
154
0.1188
2722
X-RAY DIFFRACTION
100
2.2994-2.8964
0.1924
148
0.1459
2745
X-RAY DIFFRACTION
100
2.8964-26.3358
0.1731
141
0.1656
2740
X-RAY DIFFRACTION
98
+
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