Monochromator: double crystal, Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 2.2→30 Å / Num. obs: 37886 / % possible obs: 99.7 % / Redundancy: 5.3 % / Biso Wilson estimate: 59.17 Å2 / Rmerge(I) obs: 0.069 / Net I/σ(I): 13.9
Reflection shell
Resolution: 2.2→2.32 Å / Redundancy: 4.3 % / Rmerge(I) obs: 1.617 / Mean I/σ(I) obs: 0.8 / Num. unique all: 5382 / % possible all: 98.7
-
Processing
Software
Name
Version
Classification
GDA
(GenericDataAcquisition)
datacollection
PHASER
phasing
BUSTER
2.10.1
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→29.68 Å / Cor.coef. Fo:Fc: 0.9556 / Cor.coef. Fo:Fc free: 0.9452 / SU R Cruickshank DPI: 0.234 / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: The density between the residues 365 and 374 is very poor, the linker has been built with 0 occupancy
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2217
1895
5.01 %
RANDOM
Rwork
0.1919
-
-
-
obs
0.1934
37832
99.73 %
-
Displacement parameters
Biso mean: 73.57 Å2
Baniso -1
Baniso -2
Baniso -3
1-
4.9806 Å2
0 Å2
0 Å2
2-
-
-5.2396 Å2
0 Å2
3-
-
-
0.259 Å2
Refine analyze
Luzzati coordinate error obs: 0.357 Å
Refinement step
Cycle: LAST / Resolution: 2.2→29.68 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3836
1084
2
312
5234
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
5130
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1
7170
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
2131
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
78
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
619
HARMONIC
5
X-RAY DIFFRACTION
t_it
5130
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3.07
X-RAY DIFFRACTION
t_other_torsion
3.35
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
671
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
5679
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.2→2.26 Å / Total num. of bins used: 19
Rfactor
Num. reflection
% reflection
Rfree
0.2566
132
4.64 %
Rwork
0.2296
2713
-
all
0.2309
2845
-
obs
-
-
99.73 %
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
6.0475
-0.2032
-0.1729
2.7669
1.0067
1.6522
0.0991
-0.0094
0.5442
-0.2055
0.1073
-0.5442
0.1234
0.5442
-0.2064
-0.1949
0.0403
0.1188
0.0025
-0.078
0.0262
1.3576
-0.6141
4.5022
2
2.0446
0.2912
1.1752
0.8849
0.48
2.8317
0.1389
-0.1527
0.0475
-0.0103
0.012
0.059
0.0095
-0.4148
-0.1509
-0.1841
0.0112
-0.0167
-0.0008
-0.0436
-0.0688
-28.7531
-17.2743
6.2638
3
0.6899
2.1231
-1.1785
0
0.5348
0.4371
0.0044
-0.0313
-0.0494
-0.0271
-0.0191
0.0785
0.0221
0.0038
0.0147
0.1146
-0.0076
-0.0966
0.1841
0.0311
0.0816
-10.3073
-25.7209
43.5199
4
1.5222
1.7372
1.8491
0
1.87
1.263
-0.0224
-0.4364
-0.487
0.4913
-0.0712
-0.3141
-0.2225
-0.0502
0.0936
0.2005
-0.0086
-0.1045
-0.1272
0.0424
-0.2631
13.3325
-31.1296
48.56
5
1.2732
-2.8615
-2.5714
1.0243
0.7369
0.2782
0.0097
0.074
0.1267
-0.3213
0.017
-0.0868
-0.0364
0.1037
-0.0268
-0.0895
-0.0628
-0.0281
0.0389
0.1466
0.0701
24.6346
-43.7399
31.1303
6
3.6938
-1.5205
1.4047
1.8395
-0.7
1.8148
-0.2919
-0.2372
0.3057
0.438
0.0521
-0.154
-0.2193
-0.121
0.2397
-0.0196
-0.135
-0.0241
-0.0971
-0.0696
-0.1541
2.4906
-14.96
34.8154
7
0.452
0.2786
0.2888
0.5342
-0.3392
0.5638
0.0033
0.018
0.0063
-0.0091
0.0038
0.0044
-0.0077
-0.0219
-0.007
0.1525
0.0153
-0.0941
0.117
-0.0762
0.0752
-17.1952
-39.7901
7.4445
8
0.067
-0.3845
-0.9475
8.1946
0.6899
6.809
0.1368
0.2128
-0.5442
-0.1038
-0.1814
-0.0605
0.5442
0.4734
0.0446
-0.2503
0.041
-0.152
-0.2073
-0.1365
-0.0243
-6.0113
-25.4552
19.7692
9
3.7234
-0.41
-1.4751
1.6491
1.2527
5.5467
0.0667
0.3381
0.5442
-0.5413
-0.0521
-0.5442
-0.531
0.5336
-0.0147
-0.0398
-0.1308
0.066
-0.1111
0.1261
0.0239
18.9095
-7.5497
19.7032
10
0.9835
-0.4045
-0.4838
0.5331
-0.1929
0.151
0.0022
-0.0201
0.0221
0.0316
-0.0021
0.0159
0.0669
0.0226
-0.0001
-0.049
-0.0044
0.152
0.0977
0.0243
-0.0338
33.0043
-2.085
13.079
11
3.5173
-0.3073
-2.6959
1.6953
0.9237
7.023
0.1721
-0.0129
0.5442
-0.2909
0.0377
-0.3404
-0.5442
0.1793
-0.2098
-0.1219
-0.0633
0.0617
-0.089
0.0023
-0.0365
14.527
-11.4531
21.5071
12
1.2012
0.1423
-0.4419
0.497
-2.9085
0.0298
0.063
-0.1264
-0.5442
-0.4845
-0.1442
0.232
0.5442
-0.2004
0.0811
0.0384
-0.0314
-0.0959
-0.1201
-0.1364
0.0941
-9.5516
-30.4471
17.8662
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
{ A|64 - A|167 }
A
64 - 167
2
X-RAY DIFFRACTION
2
{ A|168 - A|366 }
A
168 - 366
3
X-RAY DIFFRACTION
3
{ A|367 - A|378 }
A
367 - 378
4
X-RAY DIFFRACTION
4
{ A|379 - A|395 }
A
379 - 395
5
X-RAY DIFFRACTION
5
{ A|396 - A|411 }
A
396 - 411
6
X-RAY DIFFRACTION
6
{ B|158 - B|334 }
B
158 - 334
7
X-RAY DIFFRACTION
7
{ N|3 - N|5 }
N
3 - 5
8
X-RAY DIFFRACTION
8
{ N|6 - N|14 }
N
6 - 14
9
X-RAY DIFFRACTION
9
{ N|15 - N|28 }
N
15 - 28
10
X-RAY DIFFRACTION
10
{ T|2 - T|4 }
T
2 - 4
11
X-RAY DIFFRACTION
11
{ T|5 - T|14 }
T
5 - 14
12
X-RAY DIFFRACTION
12
{ T|15 - T|28 }
T
15 - 28
+
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