Monochromator: Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.987 Å / Relative weight: 1
Reflection
Resolution: 2.4→50 Å / Num. obs: 29393 / % possible obs: 100 % / Redundancy: 7.4 % / Biso Wilson estimate: 40.4 Å2 / Rmerge(I) obs: 0.085 / Χ2: 1.091 / Net I/σ(I): 33
Reflection shell
Resolution: 2.4→2.44 Å / Redundancy: 7.5 % / Rmerge(I) obs: 0.601 / Mean I/σ(I) obs: 4.8 / Num. unique obs: 1454 / Χ2: 0.609 / % possible all: 100
-
Processing
Software
Name
Version
Classification
PHENIX
(1.13_2998)
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
Refinement
Method to determine structure: FOURIER SYNTHESIS Starting model: wild type protein model Resolution: 2.403→46.559 Å / SU ML: 0.23 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 20.27 / Details: Standard ML refinement in PHENIX-REFINE
Rfactor
Num. reflection
% reflection
Rfree
0.2247
1434
4.89 %
Rwork
0.1841
-
-
obs
0.186
29340
99.81 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement step
Cycle: LAST / Resolution: 2.403→46.559 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2848
0
0
106
2954
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.012
2909
X-RAY DIFFRACTION
f_angle_d
1.235
3962
X-RAY DIFFRACTION
f_dihedral_angle_d
13.787
1806
X-RAY DIFFRACTION
f_chiral_restr
0.053
481
X-RAY DIFFRACTION
f_plane_restr
0.009
497
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.4028-2.4887
0.2481
162
0.2146
2688
X-RAY DIFFRACTION
98
2.4887-2.5883
0.2882
165
0.2102
2733
X-RAY DIFFRACTION
100
2.5883-2.7061
0.2374
169
0.2076
2700
X-RAY DIFFRACTION
100
2.7061-2.8487
0.231
143
0.2027
2781
X-RAY DIFFRACTION
100
2.8487-3.0272
0.2521
127
0.2027
2768
X-RAY DIFFRACTION
100
3.0272-3.2609
0.2342
154
0.211
2764
X-RAY DIFFRACTION
100
3.2609-3.5889
0.2743
123
0.202
2821
X-RAY DIFFRACTION
100
3.5889-4.108
0.2126
100
0.1693
2836
X-RAY DIFFRACTION
100
4.108-5.1745
0.1747
117
0.1486
2867
X-RAY DIFFRACTION
100
5.1745-46.5672
0.211
174
0.1794
2948
X-RAY DIFFRACTION
100
+
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