Resolution: 2.4→49.78 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.903 / SU B: 19.611 / SU ML: 0.205 / Cross valid method: THROUGHOUT / ESU R: 0.367 / ESU R Free: 0.265 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26734
3406
5.1 %
RANDOM
Rwork
0.21594
-
-
-
obs
0.21849
63878
99.19 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 48.166 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.01 Å2
0 Å2
0.05 Å2
2-
-
-0.04 Å2
0 Å2
3-
-
-
0.06 Å2
Refinement step
Cycle: LAST / Resolution: 2.4→49.78 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
10036
0
64
311
10411
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
10371
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.062
1.995
14094
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.216
5
1360
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.806
23.167
420
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.936
15
1751
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.84
15
100
X-RAY DIFFRACTION
r_chiral_restr
0.07
0.2
1664
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
7764
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.407
1.5
6668
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.771
2
10752
X-RAY DIFFRACTION
r_scbond_it
1.063
3
3703
X-RAY DIFFRACTION
r_scangle_it
1.902
4.5
3326
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2.396→2.458 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.329
251
-
Rwork
0.3
4429
-
obs
-
-
93.94 %
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
0.1582
0.1223
-0.2537
0.6949
-0.2295
1.0237
0.0202
-0.0136
-0.0126
-0.0196
-0.0173
-0.0897
0.045
0.0766
-0.0029
0.0356
0.0035
-0.0032
0.0893
-0.0035
0.1015
28.472
13.1661
55.6095
2
1.036
-0.1316
0.6332
0.8073
0.0175
0.6569
-0.0091
0.0629
0.0151
-0.2317
-0.0082
-0.0307
-0.0517
0.0847
0.0173
0.1662
0.002
0.0081
0.0533
0.008
0.0497
16.9268
-14.0269
22.8118
3
0.9112
0.4836
0.0069
1.2927
0.2874
1.4493
-0.0002
-0.0347
0.0792
-0.0847
-0.0427
0.3442
-0.0474
-0.4954
0.043
0.0125
0.0217
-0.0059
0.221
0.0194
0.1838
6.2454
-11.176
68.9354
4
0.6354
-0.3246
0.1454
1.4604
0.2527
2.0648
-0.025
-0.1494
-0.0321
0.1964
0.0041
0.3502
-0.0747
-0.557
0.0209
0.24
0.0376
-0.0053
0.2218
0.0142
0.2017
-9.1883
10.3847
26.5089
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
2 - 334
2
X-RAY DIFFRACTION
2
B
2 - 334
3
X-RAY DIFFRACTION
3
C
2 - 334
4
X-RAY DIFFRACTION
4
D
2 - 334
+
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