Resolution: 2→2.05 Å / Rmerge(I) obs: 0.491 / Mean I/σ(I) obs: 3.73 / Num. unique all: 3522 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
- Rigid Body
refinement
XDS
datareduction
XSCALE
datascaling
REFMAC
- Rigid Body
phasing
Refinement
Resolution: 2→29.65 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.957 / SU B: 8.213 / SU ML: 0.101 / Cross valid method: THROUGHOUT / ESU R: 0.157 / ESU R Free: 0.139 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19675
2413
5 %
RANDOM
Rwork
0.16018
-
-
-
obs
0.16198
45863
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 46.835 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.9 Å2
0 Å2
0 Å2
2-
-
0.9 Å2
0 Å2
3-
-
-
-1.79 Å2
Refinement step
Cycle: LAST / Resolution: 2→29.65 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5036
0
48
410
5494
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.021
5232
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
3420
X-RAY DIFFRACTION
r_angle_refined_deg
1.37
1.969
7156
X-RAY DIFFRACTION
r_angle_other_deg
0.902
3
8286
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.757
5
690
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.025
22.569
218
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.489
15
739
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.269
15
49
X-RAY DIFFRACTION
r_chiral_restr
0.079
0.2
809
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.021
6008
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1090
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
1.213
3
3390
X-RAY DIFFRACTION
r_mcbond_other
0.455
3
1410
X-RAY DIFFRACTION
r_mcangle_it
1.786
3.5
5378
X-RAY DIFFRACTION
r_scbond_it
1.931
4
1842
X-RAY DIFFRACTION
r_scangle_it
2.764
4.5
1774
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2→2.051 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.25
174
-
Rwork
0.215
3315
-
obs
-
-
100 %
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
1.2728
0.5504
0.2925
1.3022
-0.2604
1.2799
0.0946
-0.13
-0.0703
0.0322
-0.0765
-0.0378
0.0361
0.089
-0.0181
0.0344
0.0192
0.0273
0.049
0.0322
0.0275
20.555
6.6727
-26.5429
2
1.2092
0.203
0.0863
1.5009
-0.1478
1.2168
0.078
-0.2535
0.365
0.1879
-0.0975
0.0179
-0.3207
0.133
0.0196
0.1582
-0.0375
0.0752
0.1296
-0.0244
0.1661
28.8427
34.2532
-25.9491
3
0.6633
0.6312
-0.0165
1.2458
-0.118
0.4705
0.0186
0.0025
0.0952
-0.1007
-0.0001
0.0732
-0.0396
0.0372
-0.0185
0.1238
0.031
0.051
0.1529
0.0216
0.1227
20.7737
17.3127
-33.2195
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 342
2
X-RAY DIFFRACTION
2
B
1 - 342
3
X-RAY DIFFRACTION
2
B
358
4
X-RAY DIFFRACTION
3
A
358 - 596
5
X-RAY DIFFRACTION
3
B
359 - 529
+
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