Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.89 Å / Relative weight: 1
Reflection
Resolution: 3→52 Å / Num. obs: 8250 / % possible obs: 99.9 % / Observed criterion σ(I): 0.1 / Redundancy: 3.9 % / Biso Wilson estimate: 89.77 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 7.7
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.5
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 3→52.82 Å / Cor.coef. Fo:Fc: 0.9515 / Cor.coef. Fo:Fc free: 0.9276 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.37 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP.. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY. U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2236
400
4.86 %
RANDOM
Rwork
0.1657
-
-
-
obs
0.1686
8230
99.72 %
-
Displacement parameters
Biso mean: 80.599 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.2454 Å2
0 Å2
0 Å2
2-
-
2.2454 Å2
0 Å2
3-
-
-
-4.4909 Å2
Refine analyze
Luzzati coordinate error obs: 0.533 Å
Refinement step
Cycle: LAST / Resolution: 3→52.82 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2537
0
20
29
2586
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
2617
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.1
3541
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
924
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
61
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
382
HARMONIC
16
X-RAY DIFFRACTION
t_it
2617
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
6.07
X-RAY DIFFRACTION
t_other_torsion
22.84
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
329
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
3045
SEMIHARMONIC
4
LS refinement shell
Resolution: 3→3.35 Å / Total num. of bins used: 5
Rfactor
Num. reflection
% reflection
Rfree
0.3024
106
4.61 %
Rwork
0.1902
2195
-
all
0.1952
2301
-
obs
-
-
99.72 %
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
4.8274
-1.7219
2.2577
3.7586
-1.1518
5.3566
-0.0621
0.2943
0.3142
-0.1844
0.3897
0.5442
-0.3775
-0.425
-0.3276
-0.2122
-0.0124
0.0668
-0.2058
0.1626
0.0854
32.5096
22.6343
11.9826
2
3.7674
-0.359
0.0084
5.121
2.2867
3.1072
-0.1231
-0.2187
0.2339
0.645
-0.1268
0.4781
0.0819
-0.5812
0.2499
-0.1343
0.0298
0.013
-0.1846
-0.079
-0.0679
31.1896
12.3366
36.0541
3
7.5247
0.7202
-3.9744
4.5651
1.063
2.8063
-0.0558
0.1676
0.4172
-0.1716
0.0945
-0.3454
0.1175
-0.0529
-0.0387
-0.0583
-0.0467
-0.019
-0.1591
0.0707
0.0301
50.8383
19.6701
6.6255
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{ A|6 - A|91 }
2
X-RAY DIFFRACTION
2
{ A|92 - A|274 }
3
X-RAY DIFFRACTION
3
{ A|275 - A|333 }
+
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