Resolution: 2.15→2.25 Å / Redundancy: 5 % / Mean I/σ(I) obs: 5.1 / Num. unique all: 3241 / Rsym value: 35.9 / % possible all: 92.5
-
Processing
Software
Name
Version
Classification
XDS
datascaling
SHARP
phasing
REFMAC
5.5.0109
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.15→19.84 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.93 / SU B: 16.436 / SU ML: 0.187 / Cross valid method: THROUGHOUT / ESU R Free: 0.222 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25876
1438
5.2 %
RANDOM
Rwork
0.20541
-
-
-
obs
0.20814
26266
98.23 %
-
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: 72.563 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.86 Å2
0 Å2
0 Å2
2-
-
-0.98 Å2
0 Å2
3-
-
-
1.84 Å2
Refinement step
Cycle: LAST / Resolution: 2.15→19.84 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3912
0
0
66
3978
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.022
4041
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2735
X-RAY DIFFRACTION
r_angle_refined_deg
1.733
1.958
5525
X-RAY DIFFRACTION
r_angle_other_deg
1.001
3
6651
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.605
5
490
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.177
23.462
182
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.765
15
609
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.22
15
23
X-RAY DIFFRACTION
r_chiral_restr
0.108
0.2
615
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
4479
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
864
X-RAY DIFFRACTION
r_mcbond_it
0.945
1.5
2475
X-RAY DIFFRACTION
r_mcbond_other
0.235
1.5
971
X-RAY DIFFRACTION
r_mcangle_it
1.628
2
4072
X-RAY DIFFRACTION
r_scbond_it
2.486
3
1566
X-RAY DIFFRACTION
r_scangle_it
3.79
4.5
1452
LS refinement shell
Resolution: 2.15→2.205 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.301
92
-
Rwork
0.292
1708
-
obs
-
-
88.63 %
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
6.1441
0.9925
0.27
7.2327
1.5178
2.6915
0.1271
-0.8189
-0.5214
0.9749
-0.1936
0.0455
0.263
-0.1717
0.0665
0.1677
-0.0587
0.0112
0.2103
0.1199
0.1709
44.0751
76.2642
29.6353
2
6.6696
-0.0586
0.6564
9.0411
0.3176
3.4774
0.1482
0.6807
0.226
-1.0963
-0.1483
0.2573
-0.0793
-0.2299
0.0002
0.1426
0.0474
-0.0394
0.1572
0.0447
0.1005
42.685
84.3236
12.8388
3
3.1166
-0.4701
-0.018
7.9606
0.5148
3.7332
0.1022
0.1151
-0.2241
-0.1428
-0.0559
-0.0457
0.4231
0.193
-0.0463
0.0619
0.0455
-0.0123
0.0775
0.0139
0.1188
9.7469
68.6213
20.4026
4
4.4414
-0.3468
1.5267
7.5171
0.1655
3.2393
-0.0318
0.3635
0.3734
0.0172
-0.1113
-0.1055
-0.575
0.2184
0.143
0.1183
-0.0255
-0.0105
0.066
0.083
0.1139
9.9972
87.2807
22.1206
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
7 - 128
2
X-RAY DIFFRACTION
2
B
8 - 129
3
X-RAY DIFFRACTION
3
C
6 - 129
4
X-RAY DIFFRACTION
4
D
6 - 129
+
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