Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.9→44 Å / Num. obs: 9295 / % possible obs: 100 % / Observed criterion σ(I): 1.9 / Redundancy: 6.5 % / Rmerge(I) obs: 0.27 / Net I/σ(I): 7
Reflection shell
Resolution: 2.9→3.06 Å / Redundancy: 6.2 % / Mean I/σ(I) obs: 1.9 / % possible all: 100
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→44.038 Å / SU ML: 0.28 / σ(F): 1.34 / Phase error: 21.99 / Stereochemistry target values: ML / Details: DISORDERED REGIONS WERE NOT INCLUDED IN THE MODEL
Rfactor
Num. reflection
% reflection
Rfree
0.2423
444
4.8 %
Rwork
0.184
-
-
obs
0.1868
9288
100 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2.9→44.038 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3118
0
0
14
3132
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.002
3159
X-RAY DIFFRACTION
f_angle_d
0.504
4279
X-RAY DIFFRACTION
f_dihedral_angle_d
9.561
1174
X-RAY DIFFRACTION
f_chiral_restr
0.032
512
X-RAY DIFFRACTION
f_plane_restr
0.003
554
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.9003-3.3199
0.3311
147
0.2429
2878
X-RAY DIFFRACTION
100
3.3199-4.1822
0.2438
141
0.1718
2903
X-RAY DIFFRACTION
100
4.1822-44.0435
0.1977
156
0.1653
3063
X-RAY DIFFRACTION
100
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
1.0001
-1.8009
-1.6121
4.9646
3.9996
3.3207
0.1317
0.2171
-0.0037
-0.2369
-0.3314
0.3796
-0.2168
-0.3069
0.1827
0.2461
-0.0115
0.0252
0.4122
-0.0023
0.322
-3.3721
-18.7789
-13.6099
2
3.8129
2.1628
-0.1419
3.5609
-0.4391
6.444
-0.0909
0.1038
0.2405
-0.3184
-0.1037
0.382
-0.4257
0.428
0.2084
0.4536
0.0292
-0.0289
0.4702
-0.0558
0.3464
8.3987
-18.7862
-32.3821
3
1.1789
-1.0946
-0.7392
2.6658
1.0823
1.3354
0.0387
0.0795
0.1504
-0.0177
0.0917
-0.2028
-0.0232
0.1359
-0.1266
0.1951
-0.0344
-0.0317
0.3244
0.0453
0.2139
12.306
-9.423
-7.5822
4
3.479
0.8537
0.7519
5.7503
0.1318
3.6987
0.0031
0.0551
0.1919
-0.0377
0.1852
0.448
-0.263
-0.399
-0.1824
0.2276
0.0608
0.0151
0.2954
0.0855
0.3029
-5.1393
7.0739
-3.638
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAAND (RESID1THROUGH93 )
2
X-RAY DIFFRACTION
2
CHAINAAND (RESID94THROUGH148 )
3
X-RAY DIFFRACTION
3
CHAINAAND (RESID149THROUGH333 )
4
X-RAY DIFFRACTION
4
CHAINAAND (RESID334THROUGH419 )
+
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