Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.29→70.02 Å / Num. obs: 11980 / % possible obs: 100 % / Observed criterion σ(I): 2.1 / Redundancy: 10.2 % / Biso Wilson estimate: 52.8 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 15.7
Reflection shell
Resolution: 2.29→2.41 Å / Redundancy: 8.3 % / Rmerge(I) obs: 0.98 / Mean I/σ(I) obs: 2.1 / % possible all: 100
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.0
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.29→48.92 Å / Cor.coef. Fo:Fc: 0.9491 / Cor.coef. Fo:Fc free: 0.926 / SU R Cruickshank DPI: 0.255 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.258 / SU Rfree Blow DPI: 0.211 / SU Rfree Cruickshank DPI: 0.212 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2459
572
4.78 %
RANDOM
Rwork
0.1944
-
-
-
obs
0.1967
11961
99.96 %
-
Displacement parameters
Biso mean: 66.61 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.0136 Å2
0 Å2
0 Å2
2-
-
0.0136 Å2
0 Å2
3-
-
-
-0.0273 Å2
Refine analyze
Luzzati coordinate error obs: 0.335 Å
Refinement step
Cycle: LAST / Resolution: 2.29→48.92 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1620
0
12
45
1677
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1684
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.98
2274
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
829
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
59
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
229
HARMONIC
5
X-RAY DIFFRACTION
t_it
1684
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.34
X-RAY DIFFRACTION
t_other_torsion
3.2
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
215
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
1920
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.29→2.51 Å / Total num. of bins used: 6
Rfactor
Num. reflection
% reflection
Rfree
0.2117
128
4.56 %
Rwork
0.1999
2680
-
all
0.2004
2808
-
obs
-
-
99.96 %
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
6.634
1.1621
-1.5877
7.7089
2.2206
0.3304
0.1771
-0.3882
0.605
0.0388
-0.1022
-0.0892
-0.115
0.1002
-0.0748
-0.083
-0.0185
0.1028
0.0105
-0.01
0.0311
45.2873
37.9533
8.5693
2
6.3464
-0.4675
-1.1007
7.1184
-3.9143
4.6918
-0.0974
0.3675
-0.0603
-0.0913
0.2932
-0.4163
-0.0827
-0.1503
-0.1958
-0.1577
-0.0745
0.0396
-0.1166
-0.1197
-0.0593
47.8383
27.1896
4.0401
3
4.3448
-0.7509
3.8893
-0.8629
-0.9812
4.6112
-0.0559
-0.1381
-0.2184
0.2826
0.0622
-0.2967
-0.0153
0.1527
-0.0062
0.0854
0.0466
-0.1437
0.0168
-0.055
0.1369
63.3811
15.5365
12.0952
4
9.09
-0.2834
-0.5902
6.9341
3.0032
1.8066
0.0947
0.2499
0.2796
-0.3151
-0.0052
-0.1579
-0.2824
-0.1187
-0.0895
-0.1731
-0.0099
0.1069
-0.0321
0.0685
-0.0375
42.6873
36.7992
1.955
5
9.7131
0.4897
-2.9098
2.4263
-0.0547
3.913
-0.0601
-0.0042
0.6774
0.0216
0.0923
-0.2373
-0.1781
0.2018
-0.0322
-0.0941
-0.0995
0.0942
-0.1285
-0.1211
0.1065
53.9121
38.6139
0.3674
6
-0.7179
0.4704
-1.2813
0.7825
0.7829
2.4577
-0.0567
0.3217
0.0513
-0.2094
0.0124
-0.0099
0.0397
0.01
0.0443
0.0568
0.0693
0.1512
0.3278
-0.0882
-0.1897
64.6132
34.9258
-16.8001
7
3.6003
-1.8193
0.746
1.4231
-0.0501
8.3155
0.0796
0.0679
-0.2202
-0.1332
-0.1028
0.0036
0.1585
0.5803
0.0233
-0.186
-0.039
0.0156
0.1712
-0.1151
0.0946
65.3564
19.9806
-5.1633
8
6.585
1.6907
-1.9675
3.4036
-2.4012
7.3706
-0.0863
0.0558
0.065
0.281
-0.0092
-0.201
0.2114
0.6883
0.0955
-0.0842
-0.0436
-0.084
-0.1116
-0.0689
-0.0547
59.4876
23.0885
5.1607
9
-0.8686
0.1143
0.084
2.2411
-0.3422
5.861
-0.0344
-0.0171
-0.2715
0.2305
-0.0267
0.4704
0.0977
-0.572
0.061
-0.2009
-0.1288
0.0766
0.0677
0.0538
0.1053
37.9784
23.8813
7.8143
10
-0.8632
0.3939
-0.4522
1.2363
2.5894
0
0.005
0.0451
-0.0916
-0.0754
0.016
0.0467
0.0944
-0.0321
-0.0211
-0.0602
-0.0707
0.0049
0.1989
0.0126
-0.0635
34.9761
27.781
-4.3151
11
4.727
-1.1549
2.7358
2.2506
-1.7812
2.9832
0.0358
-0.0346
-0.0905
-0.137
0.1533
-0.0366
0.1008
0.6814
-0.1891
-0.1505
-0.0106
-0.0428
0.1077
-0.0576
0.0765
69.9281
25.6456
-2.5496
12
4.8127
3.1472
-1.0196
7.8999
-2.2579
3.4
0.2557
0.0202
0.4916
0.1691
0.0016
0.2371
-0.4885
0.3464
-0.2573
-0.0572
-0.1639
0.0525
-0.1059
-0.0828
-0.0844
58.5147
36.9804
-5.6347
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAANDRESSEQ358:368
2
X-RAY DIFFRACTION
2
CHAINAANDRESSEQ369:387
3
X-RAY DIFFRACTION
3
CHAINAANDRESSEQ388:404
4
X-RAY DIFFRACTION
4
CHAINBANDRESSEQ358:368
5
X-RAY DIFFRACTION
5
CHAINBANDRESSEQ369:387
6
X-RAY DIFFRACTION
6
CHAINBANDRESSEQ388:402
7
X-RAY DIFFRACTION
7
CHAINCANDRESSEQ358:368
8
X-RAY DIFFRACTION
8
CHAINCANDRESSEQ369:389
9
X-RAY DIFFRACTION
9
CHAINCANDRESSEQ390:410
10
X-RAY DIFFRACTION
10
CHAINCANDRESSEQ411:415
11
X-RAY DIFFRACTION
11
CHAINDANDRESSEQ358:368
12
X-RAY DIFFRACTION
12
CHAINDANDRESSEQ369:401
+
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