Monochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.075 Å / Relative weight: 1
Reflection
Resolution: 3.25→50 Å / Num. all: 33644 / Num. obs: 33644 / % possible obs: 94.7 %
-
Processing
Software
Name
Version
Classification
CBASS
datacollection
PHASER
phasing
REFMAC
5.6.0119
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.25→20 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.904 / SU B: 79.761 / SU ML: 0.574 / Cross valid method: THROUGHOUT / ESU R Free: 0.625 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.30414
1684
5.1 %
RANDOM
Rwork
0.2384
-
-
-
obs
0.24156
31628
94.42 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 152.939 Å2
Baniso -1
Baniso -2
Baniso -3
1-
3.14 Å2
-0 Å2
-0 Å2
2-
-
4.57 Å2
0 Å2
3-
-
-
-7.71 Å2
Refinement step
Cycle: LAST / Resolution: 3.25→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
10666
1060
8
0
11734
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.019
12113
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
8139
X-RAY DIFFRACTION
r_angle_refined_deg
0.95
1.903
16556
X-RAY DIFFRACTION
r_angle_other_deg
0.836
3.001
19909
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.37
5
1350
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.729
24.828
464
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.985
15
2014
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.226
15
44
X-RAY DIFFRACTION
r_chiral_restr
0.055
0.2
1772
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.021
12560
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
2368
LS refinement shell
Resolution: 3.25→3.332 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.407
97
-
Rwork
0.365
2100
-
obs
-
-
97.04 %
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
7.825
-5.819
-7.0762
7.2934
0.9397
19.4668
0.4715
0.2178
0.6584
-0.319
0.5185
0.7158
-2.2654
-1.0905
-0.9901
0.516
-0.0631
-0.2399
0.4509
-0.0293
1.2287
-19.2884
68.9548
7.6987
2
4.7867
-2.9361
-1.7318
7.0542
0.6409
5.5779
-0.1433
-0.7688
0.2427
0.8516
0.0623
1.0701
1.0548
-0.94
0.081
0.3455
-0.304
0.2248
0.5021
-0.1775
0.6077
-27.0097
51.4531
20.6618
3
9.3876
-0.2129
1.0155
8.1234
-0.5514
3.9538
-0.0787
-0.8287
-0.3253
0.3622
0.3599
-1.5119
0.9856
1.8445
-0.2813
0.3066
0.5012
-0.1383
1.2182
-0.3239
0.5519
5.8719
45.0183
-1.0856
4
1.8445
-2.073
-2.8204
5.2941
2.4565
12.3354
0.0045
0.1292
0.1879
-0.593
0.1821
-0.7097
0.1443
1.0922
-0.1866
0.5399
0.0363
-0.0917
0.3071
-0.0958
0.4384
-5.9187
38.948
-20.7049
5
4.8744
1.7157
-1.5422
9.442
-0.3454
8.0225
0.0247
0.9009
-0.3008
-1.0798
-0.1389
0.1991
0.0658
-0.0794
0.1141
0.8424
0.1586
-0.1314
0.247
-0.1873
0.325
-11.144
26.5845
-40.1824
6
6.6715
2.7443
-5.5711
5.9396
-2.9817
8.6249
0.0539
0.8465
0.8744
0.1624
0.1141
-0.886
-1.3634
0.885
-0.168
0.5445
-0.2232
-0.2764
1.6399
0.111
0.854
50.2194
79.5743
72.3708
7
2.1181
2.2305
-1.21
4.2219
-0.2588
2.768
-0.3572
0.203
-0.1811
-0.776
0.0164
-0.85
0.65
1.0226
0.3407
0.711
0.3396
0.2645
2.2478
-0.1571
1.1134
58.2559
61.5484
59.8131
8
8.1153
0.0672
0.3086
9.2467
-1.413
4.9246
0.0274
0.9611
-0.7181
-0.5257
0.5754
1.6804
1.1777
-1.3972
-0.6028
0.5305
-0.1748
-0.1654
1.1294
-0.1771
0.9265
25.8038
55.2105
82.5844
9
1.1733
2.1624
-1.781
6.5195
-3.326
9.8921
0.1462
0.2331
-0.5243
0.901
0.0527
0.3978
0.3454
-0.8152
-0.1988
1.1081
0.1032
-0.0826
0.6141
-0.2548
1.1798
38.2442
49.4875
101.6917
10
5.3199
-0.1155
0.4788
3.579
0.3411
6.9747
0.2183
-0.1616
-1.3619
1.1274
0.1557
-0.0072
0.8371
-0.1376
-0.374
2.1863
0.094
-0.1588
0.173
0.0952
1.2978
43.9639
37.229
121.1006
11
3.8059
0.7682
2.5733
1.619
2.0454
5.1057
0.4654
-0.1066
-0.0379
0.5335
0.1097
-0.42
0.7744
1.1735
-0.5752
0.1933
0.0237
-0.1521
1.0172
-0.3684
0.4936
-1.5499
59.3203
12.6569
12
19.3135
-7.3833
7.4996
4.9863
-4.5596
18.22
-0.7079
-0.562
0.8132
0.5386
0.1383
-0.0995
-0.5234
-0.4067
0.5696
0.5413
-0.009
-0.1196
0.1619
-0.145
0.5116
8.3453
60.1438
31.5408
13
10.2354
-3.1483
4.7962
16.7039
-3.0836
28.709
-0.2947
-2.1467
0.3454
0.9753
0.4576
0.1816
-0.0339
0.2611
-0.1629
0.5832
-0.0728
-0.2828
1.2931
-0.2727
0.7263
19.8189
63.7921
49.5277
14
8.3195
5.3316
-1.0341
9.3551
-1.7874
0.3827
0.0419
1.0307
-0.5056
-1.7185
-0.1186
0.469
0.3145
-0.0837
0.0767
0.5091
0.1699
-0.2954
1.7702
-0.103
0.6528
31.9441
68.1329
66.7321
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
6 - 200
2
X-RAY DIFFRACTION
2
B
224 - 400
3
X-RAY DIFFRACTION
3
C
531 - 644
4
X-RAY DIFFRACTION
4
C
662 - 781
5
X-RAY DIFFRACTION
5
C
782 - 1011
6
X-RAY DIFFRACTION
6
D
6 - 200
7
X-RAY DIFFRACTION
7
E
224 - 400
8
X-RAY DIFFRACTION
8
F
531 - 644
9
X-RAY DIFFRACTION
9
F
662 - 781
10
X-RAY DIFFRACTION
10
F
782 - 1011
11
X-RAY DIFFRACTION
11
M
1 - 6
12
X-RAY DIFFRACTION
11
N
21 - 26
13
X-RAY DIFFRACTION
12
M
7 - 13
14
X-RAY DIFFRACTION
12
N
14 - 20
15
X-RAY DIFFRACTION
13
M
14 - 19
16
X-RAY DIFFRACTION
13
N
8 - 13
17
X-RAY DIFFRACTION
14
M
20 - 26
18
X-RAY DIFFRACTION
14
N
1 - 7
+
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