BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 1 ... BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 1 CHAIN(S). SEE REMARK 350 FOR INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). SIZE EXCLUSION CHROMATOGRAPHY WITH STATIC LIGHT SCATTERING SUPPORTS THE ASSIGNMENT OF A MONOMER AS A BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE.
Resolution: 1.66→21.152 Å / Num. obs: 25660 / % possible obs: 97.8 % / Redundancy: 6.3 % / Biso Wilson estimate: 19.4 Å2 / Rmerge(I) obs: 0.088 / Rsym value: 0.088 / Net I/σ(I): 5.1
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.66-1.75
4
0.664
1
12686
3134
0.664
86.2
1.75-1.86
5.5
0.434
1.5
19150
3509
0.434
99.1
1.86-1.98
6.8
0.288
1.8
22818
3353
0.288
99.9
1.98-2.14
7.1
0.187
3.4
22276
3137
0.187
99.9
2.14-2.35
7.1
0.13
4.1
20497
2907
0.13
100
2.35-2.62
7
0.102
6.3
18612
2651
0.102
100
2.62-3.03
6.9
0.079
7.7
16403
2365
0.079
100
3.03-3.71
6.7
0.061
9.3
13709
2031
0.061
99.9
3.71-5.25
6.5
0.054
9.7
10590
1621
0.054
99.9
5.25-21.18
5.9
0.054
7.8
5600
952
0.054
97.8
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
MolProbity
3beta29
modelbuilding
SHELX
phasing
REFMAC
5.2.0019
refinement
SCALA
datascaling
PDB_EXTRACT
2
dataextraction
MOSFLM
datareduction
CCP4
(SCALA)
datascaling
SHELXD
phasing
autoSHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.66→21.152 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.952 / SU B: 3.292 / SU ML: 0.056 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.09 / ESU R Free: 0.087 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. ATOM RECORD CONTAINS RESIDUAL B FACTORS ONLY 3. DENSITY IS WEAK FOR THE FOLLOWING REGIONS: A-3 - 1, A70 - 73.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.197
1256
4.9 %
RANDOM
Rwork
0.174
-
-
-
obs
0.175
25585
97.54 %
-
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: 16.333 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.72 Å2
0 Å2
0 Å2
2-
-
0.72 Å2
0 Å2
3-
-
-
-1.43 Å2
Refinement step
Cycle: LAST / Resolution: 1.66→21.152 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1399
0
0
182
1581
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.018
0.022
1510
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1035
X-RAY DIFFRACTION
r_angle_refined_deg
1.501
1.962
2069
X-RAY DIFFRACTION
r_angle_other_deg
0.941
3
2538
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.332
5
213
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.554
23.036
56
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.611
15
262
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.826
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.091
0.2
235
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1709
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
312
X-RAY DIFFRACTION
r_nbd_refined
0.204
0.2
258
X-RAY DIFFRACTION
r_nbd_other
0.197
0.2
1092
X-RAY DIFFRACTION
r_nbtor_refined
0.179
0.2
726
X-RAY DIFFRACTION
r_nbtor_other
0.088
0.2
814
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.146
0.2
118
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.157
0.2
8
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.188
0.2
12
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.096
0.2
17
X-RAY DIFFRACTION
r_mcbond_it
2.226
3
988
X-RAY DIFFRACTION
r_mcbond_other
0.505
3
393
X-RAY DIFFRACTION
r_mcangle_it
2.835
5
1553
X-RAY DIFFRACTION
r_scbond_it
4.953
8
608
X-RAY DIFFRACTION
r_scangle_it
6.889
11
500
LS refinement shell
Resolution: 1.66→1.703 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.329
70
-
Rwork
0.249
1447
-
obs
-
1517
80.65 %
Refinement TLS params.
Method: refined / Origin x: 41.8297 Å / Origin y: 28.2611 Å / Origin z: 12.9866 Å
11
12
13
21
22
23
31
32
33
T
-0.0226 Å2
0.0142 Å2
-0.0086 Å2
-
-0.0657 Å2
-0.0001 Å2
-
-
-0.039 Å2
L
0.8986 °2
0.0358 °2
0.3968 °2
-
0.7952 °2
-0.0901 °2
-
-
1.4651 °2
S
0.0216 Å °
-0.0074 Å °
-0.0807 Å °
0.0546 Å °
-0.0006 Å °
-0.0205 Å °
0.1782 Å °
0.0415 Å °
-0.021 Å °
Refinement TLS group
Selection: ALL
+
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