Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.93928 Å / Relative weight: 1
Reflection
Resolution: 1.65→48 Å / Num. obs: 58343 / % possible obs: 98.1 % / Observed criterion σ(I): 3.97 / Redundancy: 14.8 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 22.19
Reflection shell
Resolution: 1.65→1.7 Å / Redundancy: 6.67 % / Mean I/σ(I) obs: 3.97 / % possible all: 86.1
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.65→40.774 Å / SU ML: 0.19 / σ(F): 2 / Phase error: 17.66 / Stereochemistry target values: ML / Details: EXTRA DENSITY NEAR THR 209 CANNOT BE BUILD
Rfactor
Num. reflection
% reflection
Rfree
0.2021
2918
5 %
Rwork
0.1631
-
-
obs
0.165
58343
98.14 %
Solvent computation
Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 43.848 Å2 / ksol: 0.38 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-4.5841 Å2
0 Å2
0 Å2
2-
-
-3.1213 Å2
0 Å2
3-
-
-
7.7054 Å2
Refinement step
Cycle: LAST / Resolution: 1.65→40.774 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3502
0
50
353
3905
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.011
3780
X-RAY DIFFRACTION
f_angle_d
0.873
5085
X-RAY DIFFRACTION
f_dihedral_angle_d
11.876
1500
X-RAY DIFFRACTION
f_chiral_restr
0.06
547
X-RAY DIFFRACTION
f_plane_restr
0.004
641
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.65-1.6771
0.3359
113
0.2709
2137
X-RAY DIFFRACTION
81
1.6771-1.706
0.2806
131
0.2465
2488
X-RAY DIFFRACTION
93
1.706-1.737
0.2524
137
0.2178
2602
X-RAY DIFFRACTION
99
1.737-1.7704
0.2661
135
0.1984
2579
X-RAY DIFFRACTION
97
1.7704-1.8065
0.2004
137
0.1661
2595
X-RAY DIFFRACTION
98
1.8065-1.8458
0.2387
137
0.1578
2607
X-RAY DIFFRACTION
98
1.8458-1.8888
0.172
137
0.139
2600
X-RAY DIFFRACTION
97
1.8888-1.936
0.1844
139
0.1327
2639
X-RAY DIFFRACTION
99
1.936-1.9883
0.1884
138
0.1379
2621
X-RAY DIFFRACTION
98
1.9883-2.0469
0.2122
140
0.1418
2666
X-RAY DIFFRACTION
100
2.0469-2.1129
0.1966
140
0.1434
2663
X-RAY DIFFRACTION
100
2.1129-2.1884
0.1801
142
0.1431
2683
X-RAY DIFFRACTION
100
2.1884-2.276
0.192
140
0.1438
2676
X-RAY DIFFRACTION
100
2.276-2.3796
0.1802
141
0.1404
2661
X-RAY DIFFRACTION
100
2.3796-2.5051
0.1648
142
0.1461
2703
X-RAY DIFFRACTION
100
2.5051-2.662
0.2003
142
0.1541
2697
X-RAY DIFFRACTION
100
2.662-2.8675
0.1965
142
0.1626
2696
X-RAY DIFFRACTION
100
2.8675-3.1559
0.2119
142
0.1688
2710
X-RAY DIFFRACTION
100
3.1559-3.6124
0.1982
145
0.1638
2745
X-RAY DIFFRACTION
100
3.6124-4.5502
0.1787
145
0.1517
2763
X-RAY DIFFRACTION
100
4.5502-40.7865
0.2305
153
0.1993
2894
X-RAY DIFFRACTION
100
+
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