Monochromator: SI 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97918 Å / Relative weight: 1
Reflection
Resolution: 3.4→45 Å / Num. obs: 71134 / % possible obs: 95.6 % / Observed criterion σ(I): 2.8 / Redundancy: 3.77 % / Biso Wilson estimate: 93.2 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 10.9
Reflection shell
Resolution: 3.39→3.59 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.84 / % possible all: 87.6
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.0
refinement
XDS
datareduction
XSCALE
datascaling
SHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 3.39→37.95 Å / Cor.coef. Fo:Fc: 0.9049 / Cor.coef. Fo:Fc free: 0.8773 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.43 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2229
1897
5.04 %
RANDOM
Rwork
0.1964
-
-
-
obs
0.1978
37635
96.27 %
-
Displacement parameters
Biso mean: 114.46 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-11.4772 Å2
0 Å2
0 Å2
2-
-
11.4171 Å2
0 Å2
3-
-
-
0.0601 Å2
Refinement step
Cycle: LAST / Resolution: 3.39→37.95 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
12732
0
0
0
12732
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
12992
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.97
17470
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
6267
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
378
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1813
HARMONIC
5
X-RAY DIFFRACTION
t_it
12992
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.17
X-RAY DIFFRACTION
t_other_torsion
3.64
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
1703
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
14349
SEMIHARMONIC
4
LS refinement shell
Resolution: 3.39→3.48 Å / Total num. of bins used: 19
Rfactor
Num. reflection
% reflection
Rfree
0.2452
139
5.47 %
Rwork
0.2209
2402
-
all
0.2223
2541
-
obs
-
-
96.27 %
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
6.2491
0.4909
-1.8564
5.6074
-2.3701
5.2802
-0.1132
-0.5437
0.089
0.8738
0.125
0.8833
-0.1212
-0.0777
-0.0118
-0.2365
0.023
0.1756
-0.2543
-0.0233
0.1626
12.3107
-10.7864
19.2359
2
2.9376
1.7519
0.2352
5.9973
0.4123
2.9514
-0.0945
0.2768
-0.3233
-0.3824
0.2308
-0.5981
0.034
0.2076
-0.1363
-0.3185
0.007
0.086
-0.31
-0.0065
0.2839
30.9489
-19.9309
-6.2906
3
3.9004
-0.4719
-0.0564
4.9489
0.025
5.1441
-0.2031
-0.7954
-0.2201
0.7027
0.0318
-0.6182
-0.112
0.5608
0.1713
-0.2567
0.0938
-0.0676
-0.2117
0.0462
0.0665
38.6273
-9.7145
23.7758
4
6.3868
-1.7446
2.4014
6.214
-0.9247
3.9303
0.0425
-0.0209
0.8068
0.2261
-0.1158
-0.3861
-0.2487
0.2562
0.0734
-0.3305
0.0342
-0.0037
-0.3679
-0.0582
0.2644
62.1726
-27.6139
6.3917
5
5.997
-0.1448
-0.6478
3.6103
0.1303
5.493
-0.0681
-0.4734
-0.2178
0.018
0.0055
-0.2426
0.4922
0.3762
0.0626
0.3092
0.0691
0.1077
0.0756
0.1178
-0.2419
25.3146
-18.4738
54.5844
6
4.4925
-1.2935
-2.9145
5.845
0.6244
3.5675
0.1009
-0.4413
0.2441
0.5374
0.1195
0.1241
-0.4069
0.0897
-0.2204
0.5876
0.132
0.1484
0.4039
-0.0461
-0.2073
9.7488
-6.1316
80.5964
7
5.8735
0.0828
-2.2445
3.5559
-1.019
6.5922
-0.0031
0.0755
0.842
0.279
0.4304
0.1642
-0.7357
-0.2814
-0.4273
0.5028
0.1049
0.2512
0.0052
0.1355
0.0723
14.6424
5.6235
50.235
8
4.5836
-2.3509
1.0371
7.6075
-3.1008
7.4176
-0.0755
0.281
0.2657
0.0831
0.0827
0.0291
-0.0075
-0.3417
-0.0072
0.6257
0.2384
0.4508
0.4142
0.2126
0.0409
-13.1839
16.1819
66.8364
9
2.0477
-3.2995
0.1739
8.3475
1.1593
5.5082
-0.0338
0.0144
-0.5895
0.0495
-0.1143
-0.3981
0.2663
0.1887
0.1481
0.887
0.1973
0.4352
-0.0301
0.0418
0.1784
56.1331
-7.2963
99.4339
10
2.2833
1.8084
-0.7356
6.299
-3.5696
4.7009
-0.0511
0.5793
-0.4382
-0.0792
-0.1106
-0.1608
0.5922
0.1097
0.1617
0.7154
0.1066
0.4554
0.235
0.0103
-0.0083
53.5403
9.1406
71.2649
11
3.7207
0.0095
0.7218
6.4108
-1.1827
2.3569
-0.0985
0.2676
-0.2026
-0.1598
-0.1034
0.3107
0.4259
-0.4827
0.202
0.5736
-0.1306
0.3035
0.1539
-0.019
-0.2296
36.791
11.6154
99.2017
12
3.1256
1.3917
-1.9494
3.3081
-1.1916
1.1504
-0.0445
0.0589
-0.0598
-0.2368
0.1383
0.2948
-0.1558
-0.0119
-0.0938
0.4237
0.1527
0.1158
0.4935
0.0777
-0.2465
41.5543
40.0595
82.6246
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{A|1 - 131}
2
X-RAY DIFFRACTION
2
{A|141 - 251}
3
X-RAY DIFFRACTION
3
{B|1 - 131}
4
X-RAY DIFFRACTION
4
{B|141 - 251}
5
X-RAY DIFFRACTION
5
{C|1 - 131}
6
X-RAY DIFFRACTION
6
{C|141 - 249}
7
X-RAY DIFFRACTION
7
{D|1 - 131}
8
X-RAY DIFFRACTION
8
{D|141 - 250}
9
X-RAY DIFFRACTION
9
{E|2 - 131}
10
X-RAY DIFFRACTION
10
{E|141 - 249}
11
X-RAY DIFFRACTION
11
{F|1 - 131}
12
X-RAY DIFFRACTION
12
{F|141 - 256}
+
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