Monochromator: SI(111) CHANNEL CUT / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98011 Å / Relative weight: 1
Reflection
Resolution: 1.39→41.44 Å / Num. obs: 78102 / % possible obs: 94.1 % / Redundancy: 3.1 % / Biso Wilson estimate: 21.97 Å2 / Rmerge(I) obs: 0.066 / Net I/σ(I): 9.1
Reflection shell
Resolution: 1.39→1.46 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.604 / Mean I/σ(I) obs: 2 / % possible all: 80
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.4
refinement
XDS
datareduction
SCALA
datascaling
SHELXDE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.39→41.23 Å / Cor.coef. Fo:Fc: 0.9667 / Cor.coef. Fo:Fc free: 0.9618 / SU R Cruickshank DPI: 0.058 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.06 / SU Rfree Blow DPI: 0.061 / SU Rfree Cruickshank DPI: 0.06
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1941
3951
5.06 %
RANDOM
Rwork
0.1694
-
-
-
obs
0.1706
78067
94.58 %
-
Displacement parameters
Biso mean: 29.95 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.1958 Å2
0 Å2
-1.853 Å2
2-
-
-1.7833 Å2
0 Å2
3-
-
-
1.9791 Å2
Refine analyze
Luzzati coordinate error obs: 0.189 Å
Refinement step
Cycle: 1 / Resolution: 1.39→41.23 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3177
0
30
449
3656
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
3251
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.18
4441
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1275
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
119
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
464
HARMONIC
5
X-RAY DIFFRACTION
t_it
3251
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
3
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3.68
X-RAY DIFFRACTION
t_other_torsion
16.33
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
457
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
4256
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.39→1.43 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2772
233
5.09 %
Rwork
0.2552
4347
-
all
0.2563
4580
-
obs
-
-
94.58 %
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
1.0519
0.0767
0.4492
0.765
-0.0444
2.1603
-0.0355
-0.0842
0.0527
0.0026
-0.0118
0.086
-0.0536
-0.257
0.0474
-0.071
-0.0082
0.0073
-0.0488
-0.0167
-0.0413
39.5821
11.6296
23.6854
2
0.9971
0.1708
0.351
0.4332
-0.2085
2.1769
-0.0538
0.1576
-0.0039
-0.0554
0.017
-0.0083
0.023
0.2086
0.0368
-0.061
-0.0049
0.017
-0.0255
-0.003
-0.0511
50.8013
11.4406
2.4424
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{ A|* }
2
X-RAY DIFFRACTION
2
{ B|* }
+
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