Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9763 Å / Relative weight: 1
Reflection
Resolution: 2.3→20 Å / Num. obs: 35923 / % possible obs: 99.4 % / Observed criterion σ(I): -3
Reflection shell
Resolution: 2.3→2.35 Å / Redundancy: 3.82 % / Mean I/σ(I) obs: 3.3 / Rsym value: 0.507 / % possible all: 99.2
-
Processing
Software
Name
Version
Classification
PHENIX
1.8.4_1496
refinement
PHASER
phasing
REFMAC
5.6.0117
refinement
XDS
datareduction
XSCALE
datascaling
DNA
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.3→20 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.905 / SU ML: 0.26 / σ(F): 2 / Phase error: 22.44 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Rfree
0.2254
1123
3.13 %
Rwork
0.1733
-
-
obs
0.1749
35923
99.43 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 48.6 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.56 Å2
0 Å2
0.47 Å2
2-
-
0.21 Å2
0 Å2
3-
-
-
-0.76 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6944
0
96
198
7238
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
7212
X-RAY DIFFRACTION
f_angle_d
0.768
9771
X-RAY DIFFRACTION
f_dihedral_angle_d
12.694
2689
X-RAY DIFFRACTION
f_chiral_restr
0.028
1114
X-RAY DIFFRACTION
f_plane_restr
0.003
1250
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.3001-2.4047
0.3103
143
0.2095
4323
X-RAY DIFFRACTION
99
2.4047-2.5314
0.2453
127
0.1966
4355
X-RAY DIFFRACTION
100
2.5314-2.6899
0.2801
144
0.1976
4351
X-RAY DIFFRACTION
100
2.6899-2.8974
0.2642
129
0.1975
4320
X-RAY DIFFRACTION
100
2.8974-3.1887
0.2656
132
0.187
4388
X-RAY DIFFRACTION
100
3.1887-3.6493
0.2054
155
0.1755
4315
X-RAY DIFFRACTION
99
3.6493-4.5948
0.1831
154
0.1429
4338
X-RAY DIFFRACTION
99
4.5948-29.1364
0.2003
139
0.1568
4410
X-RAY DIFFRACTION
99
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
1.0705
0.2813
-0.0933
2.0772
-0.2602
1.5179
0.0168
-0.0442
-0.007
0.2092
-0.0528
-0.1365
-0.0093
0.0975
0.0295
0.1015
0.0204
-0.002
0.1621
0.0045
0.153
14.7716
5.7555
14.6203
2
1.5539
-0.0934
-0.4542
1.5474
-0.3102
1.6616
0.0052
-0.0243
0.0515
0.1719
0.0641
0.2371
-0.0174
-0.1422
-0.0506
0.0942
0.0126
0.0237
0.1913
0.0123
0.2266
-7.5763
9.5008
12.5205
3
2.8444
-0.3536
-0.1466
2.7334
0.3162
2.5855
0.1901
-0.1417
0.1517
0.0965
-0.1625
-0.3324
0.0005
0.1715
-0.0142
0.2679
-0.0431
-0.0034
0.1327
0.0302
0.2142
23.568
-25.8928
29.5242
4
1.2922
-0.0177
-0.2413
2.6754
0.3282
1.9697
0.2284
-0.2486
-0.2869
0.6485
-0.1581
-0.1138
0.6535
0.0526
-0.0361
0.6889
-0.0475
-0.1048
0.212
0.0633
0.2944
18.7246
-47.8495
32.8735
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(chain 'A' andresid2through301)
2
X-RAY DIFFRACTION
2
(chain 'B' andresid2through301)
3
X-RAY DIFFRACTION
3
(chain 'C' andresid2through301)
4
X-RAY DIFFRACTION
4
(chain 'D' andresid2through301)
+
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