SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 18-STRANDED BARREL THIS IS REPRESENTED BY A 19-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BB" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 18-STRANDED BARREL THIS IS REPRESENTED BY A 19-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.8→47 Å / Num. obs: 28588 / % possible obs: 99.5 % / Observed criterion σ(I): 1 / Redundancy: 4.6 % / Biso Wilson estimate: 91.63 Å2 / Rmerge(I) obs: 0.17 / Net I/σ(I): 7.2
Reflection shell
Resolution: 2.8→2.97 Å / Redundancy: 4.6 % / Rmerge(I) obs: 1.5 / Mean I/σ(I) obs: 0.7 / % possible all: 99
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.0
refinement
XDS
datareduction
XDS
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→33.59 Å / Cor.coef. Fo:Fc: 0.89 / Cor.coef. Fo:Fc free: 0.8437 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.471 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.292
1178
5.02 %
RANDOM
Rwork
0.2335
-
-
-
obs
0.2365
23451
99.59 %
-
Displacement parameters
Biso mean: 93.98 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-25.5698 Å2
0 Å2
6.377 Å2
2-
-
5.861 Å2
0 Å2
3-
-
-
19.7088 Å2
Refine analyze
Luzzati coordinate error obs: 0.578 Å
Refinement step
Cycle: LAST / Resolution: 3→33.59 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7023
0
0
121
7144
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
7219
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.15
9807
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
2374
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
201
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1065
HARMONIC
5
X-RAY DIFFRACTION
t_it
7219
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.5
X-RAY DIFFRACTION
t_other_torsion
24.65
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
885
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
7513
SEMIHARMONIC
4
LS refinement shell
Resolution: 3→3.13 Å / Total num. of bins used: 12
Rfactor
Num. reflection
% reflection
Rfree
0.3271
146
5.13 %
Rwork
0.2554
2702
-
all
0.2591
2848
-
obs
-
-
99.59 %
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
1.4937
2.6826
-1.7872
0
0.4117
1.3372
0.0097
-0.0315
0.0177
-0.0662
-0.0117
-0.0975
-0.0113
-0.0339
0.0021
-0.0885
-0.1469
-0.0943
0.1214
-0.0888
-0.0947
71.5365
0.1097
72.41
2
2.6869
2.1031
-2.8182
0
0.0344
2.8249
0.0093
-0.0016
-0.0342
-0.318
-0.0352
-0.0223
-0.0811
-0.0036
0.0259
-0.1278
-0.1311
-0.1411
0.2469
0.0085
-0.1605
72.1067
6.5206
69.9944
3
-0.317
0.8454
2.625
3.3956
0.7084
4.7389
-0.0113
-0.5592
0.0426
-0.0145
0.0648
-0.1238
0.0316
0.3061
-0.0535
0.2671
0.1364
0.0215
0.1021
0.0135
-0.2394
40.5468
9.9121
51.3061
4
0.278
0.4495
-2.3381
2.2359
2.0316
2.6666
-0.067
-0.4815
0.0535
0.5541
0.1872
-0.1462
0.5496
-0.1127
-0.1202
0.3201
-0.0482
-0.1143
-0.3036
-0.0201
-0.3201
29.1298
0.532
49.739
5
0.9468
0.2916
-0.4319
2.5691
0.5582
4.2797
0.0649
0.1149
-0.2483
0.5409
-0.1111
-0.0779
0.5465
-0.5295
0.0462
0.2894
-0.0058
-0.1161
-0.304
-0.0207
-0.3198
25.974
-1.2407
34.4231
6
1.7628
1.8146
-0.9601
5.0747
-0.1307
6.1587
0.0439
0.2207
0.2992
-0.2093
0.2249
0.1096
-0.1978
-0.2263
-0.2689
0.2741
0.1257
-0.0011
-0.304
0.0458
-0.3062
31.1916
9.9202
25.0281
7
7.1185
-0.9911
2.2359
1.2248
-2.1158
7.4671
-0.0129
0.0452
0.0287
0.2603
0.0489
-0.0169
0.0554
0.136
-0.036
-0.2857
0.1522
-0.1509
0.3032
-0.0443
-0.3223
76.9243
-30.0527
-11.2821
8
0.0048
-0.164
-0.0939
1.3093
0.1211
1.8022
0.0985
0.5069
-0.4396
-0.1375
0.1068
-0.0053
-0.0744
0.5248
-0.2053
-0.0281
-0.0535
-0.0764
0.1173
-0.0714
-0.1651
41.8948
-32.0569
3.4539
9
0.218
0.9221
-1.8259
0.0301
2.0891
0.7745
-0.0018
0.0117
0.0453
-0.0158
-0.0178
-0.0742
-0.0092
0.0567
0.0196
0.1399
-0.12
0.105
0.069
-0.1539
-0.0349
47.7953
-15.3945
0.309
10
1.6387
0.6918
1.1637
3.3399
1.1526
4.5208
0.2516
0.1613
0.128
-0.5317
-0.0828
0.0458
-0.5204
-0.5306
-0.1688
0.2977
0.0956
0.0697
-0.304
0.0056
-0.2977
27.6929
-22.2915
11.9837
11
0.2633
1.3073
-1.3994
0
-2.5611
-0.1092
0.0174
-0.0106
-0.0439
0.0144
-0.0226
0.1056
0.0658
-0.1746
0.0052
0.0521
0.0511
0.0874
0.0651
0.0426
-0.136
9.2816
-30.375
17.6543
12
3.5493
-1.7347
1.4203
4.1374
-0.4821
7.6366
0.0869
-0.3963
-0.0376
0.4387
0.1279
-0.0762
-0.1983
-0.5504
-0.2148
0.1819
-0.1002
-0.0296
-0.304
0.0387
-0.292
29.3637
-29.0828
28.5421
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{A|347 - 364}
2
X-RAY DIFFRACTION
2
{A|365 - 427}
3
X-RAY DIFFRACTION
3
{A|428 - 460}
4
X-RAY DIFFRACTION
4
{A|461 - 547}
5
X-RAY DIFFRACTION
5
{A|548 - 764}
6
X-RAY DIFFRACTION
6
{A|765 - 808}
7
X-RAY DIFFRACTION
7
{B|344 - 427}
8
X-RAY DIFFRACTION
8
{B|428 - 478}
9
X-RAY DIFFRACTION
9
{B|479 - 488}
10
X-RAY DIFFRACTION
10
{B|489 - 678}
11
X-RAY DIFFRACTION
11
{B|698 - 708}
12
X-RAY DIFFRACTION
12
{B|709 - 808}
+
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