Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 2.64→30 Å / Num. obs: 35189 / % possible obs: 99 % / Observed criterion σ(I): 2 / Redundancy: 3.6 % / Biso Wilson estimate: 66.59 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 13.4
Reflection shell
Resolution: 2.5→2.57 Å
-
Processing
Software
Name
Version
Classification
BUSTER
2.9.6
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.5→16.62 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.8978 / SU R Cruickshank DPI: 0.479 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.473 / SU Rfree Blow DPI: 0.267 / SU Rfree Cruickshank DPI: 0.271 Details: TARGETED TO A HIGHER RESOLUTION STRUCTURE AS RESTRAINTS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2425
1751
4.98 %
RANDOM
Rwork
0.1915
-
-
-
obs
0.1941
35132
99.14 %
-
Displacement parameters
Biso mean: 80.68 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.1166 Å2
0 Å2
-6.9684 Å2
2-
-
-9.687 Å2
0 Å2
3-
-
-
7.5705 Å2
Refine analyze
Luzzati coordinate error obs: 0.455 Å
Refinement step
Cycle: LAST / Resolution: 2.5→16.62 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6724
0
12
287
7023
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
6881
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.08
9307
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
2438
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
183
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
967
HARMONIC
5
X-RAY DIFFRACTION
t_it
6881
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.43
X-RAY DIFFRACTION
t_other_torsion
19.36
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
893
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
7999
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.5→2.57 Å / Total num. of bins used: 18
Rfactor
Num. reflection
% reflection
Rfree
0.263
126
4.36 %
Rwork
0.2177
2762
-
all
0.2197
2888
-
obs
-
-
99.14 %
Refinement TLS params.
Method: refined / Origin x: 32.4164 Å / Origin y: -0.0306 Å / Origin z: 25.562 Å
11
12
13
21
22
23
31
32
33
T
-0.1617 Å2
-0.0085 Å2
0.0646 Å2
-
-0.3179 Å2
-0.0226 Å2
-
-
-0.2992 Å2
L
4.1044 °2
1.0123 °2
0.6551 °2
-
1.1971 °2
0.3269 °2
-
-
2.4638 °2
S
-0.0113 Å °
-0.3356 Å °
-0.2763 Å °
-0.181 Å °
0.1245 Å °
-0.2586 Å °
-0.4313 Å °
-0.017 Å °
-0.1132 Å °
Refinement TLS group
Selection details: (CHAIN A AND RESID 144:1092)
+
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