Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.991 Å / Relative weight: 1
Reflection
Resolution: 2→47.46 Å / Num. obs: 49075 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 3.8 % / Biso Wilson estimate: 40.25 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 15.9
Reflection shell
Resolution: 2→2.05 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.45 / Mean I/σ(I) obs: 2.4 / % possible all: 100
-
Processing
Software
Name
Version
Classification
BUSTER
2.10.0
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→46.54 Å / Cor.coef. Fo:Fc: 0.9416 / Cor.coef. Fo:Fc free: 0.9369 / SU R Cruickshank DPI: 0.133 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.134 / SU Rfree Blow DPI: 0.122 / SU Rfree Cruickshank DPI: 0.122 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2161
2486
5.07 %
RANDOM
Rwork
0.1949
-
-
-
obs
0.196
49073
99.82 %
-
Displacement parameters
Biso mean: 57.58 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-8.204 Å2
0 Å2
-9.7706 Å2
2-
-
11.2809 Å2
0 Å2
3-
-
-
-3.077 Å2
Refinement step
Cycle: LAST / Resolution: 2→46.54 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3577
0
33
305
3915
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
3670
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.05
4978
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1739
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
106
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
534
HARMONIC
5
X-RAY DIFFRACTION
t_it
3670
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
3.09
X-RAY DIFFRACTION
t_other_torsion
2.81
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
479
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
4494
SEMIHARMONIC
4
LS refinement shell
Resolution: 2→2.05 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2338
166
4.62 %
Rwork
0.2326
3428
-
all
0.2327
3594
-
obs
-
-
99.82 %
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
0.7865
-0.316
-0.2368
1.1476
0.3203
1.3817
-0.0996
-0.1758
-0.1701
0.2244
-0.0302
-0.1912
0.2342
0.2791
0.1298
-0.0243
0.0532
0.0635
-0.105
0.0578
-0.0329
9.4209
-27.2008
9.0485
2
1.5444
1.1415
-0.5446
1.0846
-0.3409
0.898
0.3235
-0.2172
0.3414
0.1472
-0.2295
0.1131
-0.4277
0.1783
-0.094
0.0404
-0.0816
0.058
-0.1239
-0.0108
-0.0558
10.6073
3.4483
7.3861
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINA
2
X-RAY DIFFRACTION
2
CHAINB
+
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