Resolution: 1.2→1.22 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.515 / Mean I/σ(I) obs: 2.12 / % possible all: 87.3
-
Processing
Software
Name
Version
Classification
SBC-Collect
datacollection
HKL-3000
phasing
SHELXD
phasing
SHELXE
modelbuilding
MLPHARE
phasing
DM
modelbuilding
RESOLVE
modelbuilding
Coot
modelbuilding
ARP/wARP
modelbuilding
REFMAC
5.5.0102
refinement
HKL-3000
datareduction
HKL-3000
datascaling
DM
phasing
RESOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.2→50 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.972 / SU B: 1.06 / SU ML: 0.022 / Cross valid method: THROUGHOUT / ESU R: 0.035 / ESU R Free: 0.036 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15487
14413
5.1 %
RANDOM
Rwork
0.12621
-
-
-
obs
0.12767
270215
98.47 %
-
all
-
284628
-
-
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: 12.143 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.16 Å2
0 Å2
-0.01 Å2
2-
-
0.14 Å2
0 Å2
3-
-
-
-0.3 Å2
Refinement step
Cycle: LAST / Resolution: 1.2→50 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7983
0
34
1600
9617
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
8195
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.532
1.978
11203
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.8
5
1129
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.857
24.846
324
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.09
15
1409
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.187
15
47
X-RAY DIFFRACTION
r_chiral_restr
0.091
0.2
1277
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.021
6289
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
1.493
1.5
5358
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.194
2
8682
X-RAY DIFFRACTION
r_scbond_it
3.483
3
2837
X-RAY DIFFRACTION
r_scangle_it
5.022
4.5
2515
X-RAY DIFFRACTION
r_rigid_bond_restr
1.59
3
8195
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.199→1.23 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.254
955
-
Rwork
0.222
17759
-
obs
-
-
89.57 %
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
0.1155
0.0933
0.0842
0.1269
0.0505
0.3318
0.0162
0.002
0.0043
0.0206
-0.0055
0.0056
-0.0097
0.0224
-0.0107
0.007
-0.0058
0.0003
0.0112
-0.0041
0.0136
40.8349
15.7216
14.1535
2
0.1117
0.1462
0.0486
0.5209
0.3688
1.0098
0.0234
-0.0116
0.0089
0.0337
-0.0137
0.0174
0.048
-0.0454
-0.0098
0.0119
-0.0059
-0.0007
0.0058
-0.0028
0.0088
34.046
5.6271
25.2498
3
0.2021
-0.0299
-0.0811
0.0892
-0.085
0.2312
0.0108
0.0126
0.0018
-0.021
-0.0202
-0.0005
0.0204
0.0086
0.0094
0.0064
0.0063
-0.0011
0.008
-0.0051
0.0137
41.0355
14.0954
-15.8776
4
0.6049
-0.0912
-0.4817
0.108
0.0746
1.0038
-0.0122
0.0682
-0.0214
-0.0164
-0.0111
0.0219
0.0598
-0.1054
0.0233
0.0132
0
-0.0091
0.0172
-0.0094
0.0121
28.4146
12.7956
-26.0452
5
0.1669
0.1026
0.0981
0.1383
0.0521
0.275
0.0081
0.0065
0.0109
-0.018
-0.0047
0.0094
0.0065
0.0089
-0.0033
0.0092
0.0025
-0.0043
0.0015
0.0006
0.0134
68.3789
31.9748
-0.3784
6
0.7648
0.1042
0.3379
0.2062
-0.0634
0.7497
-0.0289
0.0429
0.0463
-0.0434
0.0334
-0.0155
-0.0316
0.0756
-0.0045
0.0277
-0.0086
0.0146
0.0173
-0.0031
0.0132
80.1601
32.9113
-11.3311
7
0.1246
0.1288
-0.086
0.1828
-0.0648
0.4676
0.0211
-0.0145
0.006
0.0305
-0.0215
0.0056
0.0407
-0.0154
0.0004
0.0212
-0.0135
-0.001
0.009
0.0018
0.0087
69.4111
30.1114
29.377
8
0.2041
0.355
-0.2456
0.8053
-0.4831
1.0645
0.033
-0.0303
-0.011
0.0746
-0.067
-0.0171
-0.0672
0.0607
0.034
0.0274
-0.0168
0.0007
0.0112
0.0006
0.0017
76.4756
39.6122
39.883
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
-2 - 163
2
X-RAY DIFFRACTION
2
A
164 - 246
3
X-RAY DIFFRACTION
3
B
-2 - 163
4
X-RAY DIFFRACTION
4
B
164 - 246
5
X-RAY DIFFRACTION
5
C
-2 - 163
6
X-RAY DIFFRACTION
6
C
164 - 246
7
X-RAY DIFFRACTION
7
D
-2 - 163
8
X-RAY DIFFRACTION
8
D
164 - 246
+
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