Resolution: 1.9→2 Å / Redundancy: 4.6 % / Rmerge(I) obs: 0.669 / Mean I/σ(I) obs: 2.2 / Num. unique all: 4896 / % possible all: 100
-
Processing
Software
Name
Version
Classification
CrystalClear
datacollection
PHASER
phasing
REFMAC
5.6.0066
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→36.54 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.945 / SU B: 6.974 / SU ML: 0.102 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS BUT NOT OUTPUT TO COORDINATE FILE
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22813
1697
5 %
RANDOM
Rwork
0.18299
-
-
-
obs
0.18524
32302
99.98 %
-
all
-
33999
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 38.081 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.05 Å2
0 Å2
0 Å2
2-
-
-0.12 Å2
0 Å2
3-
-
-
-0.94 Å2
Refine analyze
Luzzati coordinate error obs: 0.246 Å
Refinement step
Cycle: LAST / Resolution: 1.9→36.54 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3039
0
64
178
3281
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.021
3207
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
2273
X-RAY DIFFRACTION
r_angle_refined_deg
1.672
1.966
4324
X-RAY DIFFRACTION
r_angle_other_deg
0.886
3
5466
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.83
5
393
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.505
21.818
154
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.39
15
545
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.623
15
40
X-RAY DIFFRACTION
r_chiral_restr
0.096
0.2
477
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
3525
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
693
LS refinement shell
Resolution: 1.9→1.949 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.435
116
-
Rwork
0.373
2368
-
obs
-
-
99.96 %
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
1.0389
0.1441
-0.666
0.537
0.0284
1.8417
-0.173
-0.1745
-0.1818
0.0312
0.0534
-0.0193
0.4402
0.27
0.1196
0.2548
0.1148
0.0094
0.1585
0.0252
0.0351
18.04
-7.137
-19.742
2
2.7131
1.1623
2.6162
2.1514
0.7703
4.815
-0.2505
0.1018
0.1066
-0.1615
0.0525
0.1518
0.0766
0.1733
0.1979
0.2381
-0.0469
-0.0131
0.1129
0.0175
0.0675
0.287
-6.156
-22.007
3
0.3672
0.4045
-0.1537
0.4737
-0.1147
0.9941
-0.0188
-0.0359
0.038
0.0049
0.0259
0.0544
0.1412
0.161
-0.0072
0.192
0.049
-0.0077
0.1685
0.0078
0.0386
12.528
3.086
-17.878
4
1.4025
-1.3926
-0.2458
2.8692
0.5477
2.6828
0.2545
-0.065
0.7607
-0.2943
0.1641
-0.7904
-0.4699
0.4368
-0.4186
0.1524
-0.1333
0.1736
0.1479
-0.0673
0.4463
24.363
24.867
-23.557
5
1.128
-2.0014
-0.0315
3.8119
0.868
2.626
0.0983
0.0407
0.4084
-0.3497
-0.1109
-0.7028
-0.4503
-0.0795
0.0126
0.2772
0.031
-0.019
0.0495
-0.0058
0.169
9.564
31.527
-23.622
6
1.1784
-0.9015
-0.2674
1.725
0.4825
1.0855
0.051
-0.0055
0.2445
-0.1206
0.0493
-0.0685
-0.115
0.1618
-0.1003
0.1422
-0.0159
-0.0163
0.1233
-0.0066
0.0754
15.265
16.971
-23.569
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
-1 - 177
2
X-RAY DIFFRACTION
2
A
178 - 214
3
X-RAY DIFFRACTION
3
A
215 - 289
4
X-RAY DIFFRACTION
4
B
-1 - 175
5
X-RAY DIFFRACTION
5
B
176 - 219
6
X-RAY DIFFRACTION
6
B
220 - 289
+
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