Resolution: 1.62→60.72 Å / Num. obs: 20981 / % possible obs: 99.4 % / Redundancy: 7.7 % / Biso Wilson estimate: 25.41 Å2 / Rsym value: 0.059 / Net I/σ(I): 19.3
Reflection shell
Resolution: 1.62→1.66 Å / Redundancy: 7.9 % / Mean I/σ(I) obs: 3.7 / Num. unique all: 1498 / Rsym value: 0.562 / % possible all: 98.6
-
Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
4.2)
datascaling
SOLVE
phasing
RESOLVE
modelbuilding
REFMAC
5.2.0000
refinement
CCP4
(SCALA)
datascaling
RESOLVE
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.62→46.94 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.967 / SU B: 2.609 / SU ML: 0.047 / Cross valid method: THROUGHOUT / ESU R: 0.079 / ESU R Free: 0.076 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16673
1077
5.1 %
RANDOM
Rwork
0.14488
-
-
-
obs
0.146
19865
99.15 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 17.787 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.24 Å2
0 Å2
0 Å2
2-
-
0.24 Å2
0 Å2
3-
-
-
-0.49 Å2
Refinement step
Cycle: LAST / Resolution: 1.62→46.94 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1270
0
13
172
1455
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.022
1350
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1282
X-RAY DIFFRACTION
r_angle_refined_deg
1.568
1.956
1828
X-RAY DIFFRACTION
r_angle_other_deg
0.819
3
2977
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.329
5
168
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.746
24.31
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.469
15
236
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.666
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.097
0.2
214
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1473
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
261
X-RAY DIFFRACTION
r_nbd_refined
0.218
0.2
240
X-RAY DIFFRACTION
r_nbd_other
0.172
0.2
1233
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
807
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.15
0.2
118
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.165
0.2
15
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.22
0.2
46
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.141
0.2
22
X-RAY DIFFRACTION
r_mcbond_it
2.375
3
900
X-RAY DIFFRACTION
r_mcbond_other
0.541
3
344
X-RAY DIFFRACTION
r_mcangle_it
2.678
5
1362
X-RAY DIFFRACTION
r_scbond_it
4.431
8
541
X-RAY DIFFRACTION
r_scangle_it
5.989
11
465
LS refinement shell
Resolution: 1.62→1.662 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.249
71
4.75 %
Rwork
0.185
1424
-
Refinement TLS params.
Method: refined / Origin x: 11.916 Å / Origin y: 9.972 Å / Origin z: 79.249 Å
11
12
13
21
22
23
31
32
33
T
-0.0695 Å2
0.0211 Å2
0.0086 Å2
-
-0.0156 Å2
0.0178 Å2
-
-
-0.0971 Å2
L
1.5754 °2
-0.128 °2
-0.4375 °2
-
0.8905 °2
0.4608 °2
-
-
0.9649 °2
S
-0.1337 Å °
-0.1335 Å °
-0.0419 Å °
0.0789 Å °
0.0699 Å °
0.0422 Å °
0.1249 Å °
0.0921 Å °
0.0638 Å °
Refinement TLS group
Selection: ALL
+
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