Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.53→75.49 Å / Num. obs: 49689 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 7.5 % / Biso Wilson estimate: 26.32 Å2 / Rmerge(I) obs: 0.03 / Net I/σ(I): 18.4
Reflection shell
Resolution: 1.53→1.61 Å / Redundancy: 6 % / Rmerge(I) obs: 0.91 / Mean I/σ(I) obs: 2 / % possible all: 98.6
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.0
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.53→30.6 Å / Cor.coef. Fo:Fc: 0.9678 / Cor.coef. Fo:Fc free: 0.965 / SU R Cruickshank DPI: 0.048 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.052 / SU Rfree Blow DPI: 0.052 / SU Rfree Cruickshank DPI: 0.048 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=NA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=1486. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=NA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=1486. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=1.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1827
2517
5.07 %
RANDOM
Rwork
0.1686
-
-
-
obs
0.1693
49610
99.08 %
-
Displacement parameters
Biso mean: 31.13 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.4858 Å2
0 Å2
0 Å2
2-
-
-0.4858 Å2
0 Å2
3-
-
-
0.9717 Å2
Refine analyze
Luzzati coordinate error obs: 0.186 Å
Refinement step
Cycle: LAST / Resolution: 1.53→30.6 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1119
0
13
246
1378
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1275
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.12
1738
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
668
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
37
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
199
HARMONIC
5
X-RAY DIFFRACTION
t_it
1275
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3.97
X-RAY DIFFRACTION
t_other_torsion
2.78
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
179
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
1626
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.53→1.57 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.27
183
5.18 %
Rwork
0.241
3350
-
all
0.2424
3533
-
obs
-
-
99.08 %
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
5.1514
2.0374
2.2849
1.3506
-0.243
2.3279
0.0278
0.0261
0.0321
-0.0086
-0.0385
0.0229
-0.0418
-0.1044
0.0108
-0.0442
0.0204
-0.0085
-0.0054
-0.0176
-0.047
13.4622
23.6728
-2.3424
2
2.0293
-0.26
-0.0713
1.7508
0.7932
2.6022
0.0257
-0.045
-0.2883
0.1363
0.0511
0.1854
0.1841
-0.2005
-0.0768
0.0007
-0.0417
-0.0382
0.0192
0.0324
0.0332
-5.2444
13.0049
-9.922
3
3.4806
-1.5478
-0.6089
0.1626
1.3688
3.4446
-0.1291
-0.4503
-0.037
0.0029
-0.0395
0.0939
-0.096
-0.3638
0.1685
-0.0451
-0.004
-0.002
0.0942
-0.0158
-0.026
-16.6113
24.0474
-14.7997
4
3.245
0.5571
1.6351
0.2318
0.0613
1.0759
-0.0137
0.0237
-0.0479
0.0233
0.0213
-0.0637
-0.0276
0.1153
-0.0077
-0.0477
-0.0129
-0.0146
-0.001
-0.0122
-0.0305
-2.784
19.9944
-18.1244
5
2.9871
-1.1085
2.1022
0.901
0.0246
2.6192
-0.1482
0.0945
0.1167
-0.0465
0.0123
-0.0404
-0.2626
0.107
0.1359
0.0479
-0.0414
-0.0423
0.0176
0.0111
0.0158
0.1163
31.8842
-17.8936
6
0.9498
0.281
-1.248
0.0097
1.1254
1.5117
-0.0927
-0.0992
0.1621
0.0209
0.0211
0.0818
-0.1223
0.0915
0.0716
0.0309
-0.0319
-0.0737
-0.042
-0.0083
-0.0416
0.4813
32.7729
-10.2842
7
0.6179
-0.0874
0.9637
0
0.5443
3.5656
-0.021
-0.1234
0.1459
-0.051
-0.0465
0.0714
-0.228
-0.1599
0.0675
-0.0046
0.0016
-0.0419
-0.0167
-0.0213
-0.0624
-2.9538
30.6341
-8.3789
8
1.6169
-1.1826
-0.494
2.2254
1.3319
0.7048
0.03
-0.1053
0.0672
0.0173
-0.1614
0.1509
-0.3311
-0.2198
0.1313
-0.0104
0.0261
-0.0457
0.0116
-0.0243
-0.0377
-6.7581
28.84
-8.2741
9
1.8975
0.4787
-0.4207
0.5845
1.2515
2.3821
0.0307
-0.3529
-0.1315
0.2107
-0.1302
0.0202
0.141
-0.342
0.0995
-0.032
-0.0315
-0.0058
0.0555
0.0125
-0.0239
-6.9073
19.4402
-4.5409
10
2.8107
-1.6237
-0.0263
0.8381
-0.4354
2.5316
0.0965
-0.3231
0.0673
0.2594
-0.1113
-0.0241
-0.0561
-0.4519
0.0148
-0.0395
-0.0126
-0.0312
0.0691
0.0015
0.0379
-9.8133
18.9628
-7.832
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAIN A AND RESID -9:5
2
X-RAY DIFFRACTION
2
CHAINAANDRESID6:15
3
X-RAY DIFFRACTION
3
CHAINAANDRESID16:24
4
X-RAY DIFFRACTION
4
CHAINAANDRESID25:65
5
X-RAY DIFFRACTION
5
CHAINAANDRESID66:79
6
X-RAY DIFFRACTION
6
CHAINAANDRESID80:88
7
X-RAY DIFFRACTION
7
CHAINAANDRESID89:98
8
X-RAY DIFFRACTION
8
CHAINAANDRESID99:110
9
X-RAY DIFFRACTION
9
CHAINAANDRESID111:120
10
X-RAY DIFFRACTION
10
CHAINAANDRESID121:131
+
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