Resolution: 2.6→2.69 Å / Redundancy: 2.8 % / Mean I/σ(I) obs: 1.7 / Num. unique all: 3218 / Rsym value: 0.553 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
ADSC
Quantum
datacollection
SHELXD
phasing
PHENIX
(phenix.refine)
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 2.602→45.755 Å / SU ML: 1.18 / Cross valid method: THROUGHOUT / σ(F): 2.03 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2428
805
5.01 %
random
Rwork
0.2211
-
-
-
obs
0.2222
16063
99.83 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 86.235 Å2 / ksol: 0.345 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
8.2981 Å2
-0 Å2
-0 Å2
2-
-
8.2981 Å2
0 Å2
3-
-
-
-19.464 Å2
Refinement step
Cycle: LAST / Resolution: 2.602→45.755 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3057
0
85
79
3221
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.003
3195
X-RAY DIFFRACTION
f_angle_d
0.683
4284
X-RAY DIFFRACTION
f_dihedral_angle_d
16.917
1139
X-RAY DIFFRACTION
f_chiral_restr
0.047
471
X-RAY DIFFRACTION
f_plane_restr
0.002
527
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.602-2.7646
0.3411
133
0.2999
2525
X-RAY DIFFRACTION
100
2.7646-2.978
0.3367
146
0.2718
2541
X-RAY DIFFRACTION
100
2.978-3.2777
0.3172
124
0.2593
2567
X-RAY DIFFRACTION
100
3.2777-3.7518
0.2363
125
0.225
2537
X-RAY DIFFRACTION
100
3.7518-4.7261
0.2388
153
0.1825
2537
X-RAY DIFFRACTION
100
4.7261-45.7621
0.1957
124
0.2124
2551
X-RAY DIFFRACTION
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
1.9097
-1.3623
-1.5972
1.8247
0.5939
3.3255
0.4798
0.3772
0.0023
-0.1261
-0.6832
-0.3974
0.1054
-0.0829
0.0002
0.4923
-0.0226
0.0167
0.9553
0.1534
0.6569
19.6084
-26.045
-30.0471
2
3.039
0.2169
-0.031
3.5889
-0.4175
1.6848
0.1334
0.1781
0.1533
-0.2327
-0.1895
-0.0109
-0.3744
0.373
-0.0005
0.4942
-0.0734
0.0396
0.4894
0.0098
0.5529
11.7819
-24.9783
-9.1035
3
5.2793
0.5799
1.5303
3.2603
-0.5271
4.5001
0.0667
0.3477
-0.3423
-0.2884
0.1311
-0.005
0.4064
-0.0188
0
0.6792
-0.0289
-0.0776
0.5358
-0.0749
0.6077
12.1582
-24.1472
15.2695
4
0.6132
-0.9706
-1.5727
1.9712
0.8291
3.9353
-0.12
0.1159
0.198
0.7608
0.1005
-0.3721
-0.1609
-0.2355
0.0002
0.7739
-0.0269
-0.1026
0.4617
-0.0392
0.5546
15.1719
-14.4207
33.5261
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINA
2
X-RAY DIFFRACTION
2
CHAINB
3
X-RAY DIFFRACTION
3
CHAINC
4
X-RAY DIFFRACTION
4
CHAIND
+
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