Resolution: 1.57→1.63 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.448 / Mean I/σ(I) obs: 2.39 / Num. unique all: 6065 / Rsym value: 0.448 / % possible all: 90.1
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
AMoRE
phasing
REFMAC
5.5.0088
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.57→23.56 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.929 / Cross valid method: THROUGHOUT / ESU R Free: 0.101 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23967
3377
5.1 %
RANDOM
Rwork
0.19958
-
-
-
obs
0.20162
63407
98.29 %
-
all
-
66787
-
-
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: 18.956 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.91 Å2
0 Å2
-0.07 Å2
2-
-
-0.87 Å2
0 Å2
3-
-
-
-1.06 Å2
Refinement step
Cycle: LAST / Resolution: 1.57→23.56 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4019
0
0
355
4374
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
4108
X-RAY DIFFRACTION
r_angle_refined_deg
1.602
1.984
5528
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.271
5
507
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.6
24.529
170
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.506
15
736
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
11.376
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.11
0.2
614
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
3029
X-RAY DIFFRACTION
r_mcbond_it
1.054
1.5
2544
X-RAY DIFFRACTION
r_mcangle_it
1.915
2
4057
X-RAY DIFFRACTION
r_scbond_it
3.023
3
1564
X-RAY DIFFRACTION
r_scangle_it
4.786
4.5
1471
LS refinement shell
Resolution: 1.571→1.612 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.314
221
-
Rwork
0.261
4095
-
obs
-
-
86.23 %
+
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