Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792 Å / Relative weight: 1
Reflection
Resolution: 2→50 Å / Num. obs: 34441 / % possible obs: 98.3 % / Observed criterion σ(I): -3 / Redundancy: 11.8 % / Biso Wilson estimate: 36.98 Å2 / Rmerge(I) obs: 0.099 / Net I/σ(I): 23.5
Reflection shell
Resolution: 2→2.03 Å / Redundancy: 5.2 % / Rmerge(I) obs: 0.673 / Mean I/σ(I) obs: 3 / % possible all: 94.4
-
Processing
Software
Name
Version
Classification
SBC-Collect
datacollection
SHELX
modelbuilding
MLPHARE
phasing
DM
modelbuilding
ARP/wARP
modelbuilding
Coot
modelbuilding
BUSTER
2.10.0
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
DM
phasing
Refinement
Method to determine structure: SAD / Resolution: 2→36.56 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.94 / SU R Cruickshank DPI: 0.179 / Isotropic thermal model: isotropic / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.131 / SU Rfree Blow DPI: 0.124 / SU Rfree Cruickshank DPI: 0.124 / Stereochemistry target values: ML Details: HYDROGEN ATOMS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.214
1393
4.05 %
RANDOM
Rwork
0.184
-
-
-
obs
0.185
34384
98 %
-
all
-
34384
-
-
Displacement parameters
Biso mean: 44.34 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.884 Å2
0 Å2
0 Å2
2-
-
1.884 Å2
0 Å2
3-
-
-
-3.768 Å2
Refine analyze
Luzzati coordinate error obs: 0.24 Å
Refinement step
Cycle: LAST / Resolution: 2→36.56 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2676
0
4
175
2855
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.013
5401
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.17
9751
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1474
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
69
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
786
HARMONIC
5
X-RAY DIFFRACTION
t_it
5401
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
1
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
5.08
X-RAY DIFFRACTION
t_other_torsion
2.98
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
344
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
5811
SEMIHARMONIC
4
LS refinement shell
Resolution: 2→2.06 Å / Total num. of bins used: 17
Rfactor
Num. reflection
% reflection
Rfree
0.2079
113
4.12 %
Rwork
0.1835
2629
-
all
0.1845
2742
-
obs
-
-
98.03 %
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
0.3488
0.6893
0.4253
2.3519
0.2413
1.0328
0.0662
-0.0671
0.0621
0.3068
0.0242
-0.1755
0.0649
-0.0171
-0.0905
-0.1129
-0.0079
0.0156
-0.0433
-0.0437
-0.0126
46.3493
-22.8374
5.1566
2
0.0139
0.0689
-0.1103
0.511
-0.3613
0.4649
0.0026
-0.0013
0.0106
0.0093
0.0392
-0.0276
0.0257
0.0281
-0.0418
0.0247
0.0727
0.0767
0.0906
0.0485
0.0536
51.5251
-38.8725
-8.6258
3
1.1149
0.2377
0.2982
1.9035
-0.2094
1.5423
0.051
-0.1126
-0.074
0.121
-0.0229
-0.2019
0.201
-0.0861
-0.028
-0.0703
-0.0176
0.0073
-0.0706
-0.0164
-0.0726
45.8782
-33.2803
3.6791
4
0.9314
0.4425
0.1005
1.7302
0.4495
0.7322
0.0039
-0.0309
0.0681
-0.0356
0.0568
-0.0886
-0.0602
-0.134
-0.0606
-0.0639
-0.0141
0.0168
-0.0694
-0.0284
-0.0214
45.129
-21.5144
-2.8199
5
3.8747
-0.2907
0.3513
5.2516
0.4092
1.2859
-0.0099
0.064
0.3388
-0.3391
-0.1145
0.2509
-0.1239
-0.221
0.1244
-0.0787
0.0418
-0.0166
-0.1056
-0.0033
-0.0102
37.0229
-4.0687
-4.8309
6
1.4793
-0.6507
1.1489
2.1199
0.0375
2.2319
0.0392
0.2027
0.4681
-0.2299
-0.1104
-0.2705
-0.2523
0.0252
0.0712
-0.0451
0.0071
0.06
-0.1044
-0.0079
0.0512
43.4616
-3.9329
-2.6626
Refinement TLS group
Selection details: chain A
+
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