Resolution: 2.2→45.8 Å / Num. obs: 27024 / % possible obs: 99.5 % / Observed criterion σ(I): 2 / Redundancy: 6.6 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 17.7
Reflection shell
Resolution: 2.2→2.3 Å / Redundancy: 6.1 % / Rmerge(I) obs: 1.5 / Mean I/σ(I) obs: 2.12 / % possible all: 97.5
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE: 1.8.2_1309)
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: MOLECULAR REPLACEMENT MODEL FROM PARTIAL MODEL BUILT FROM LOW-RESOLUTION SEMET DATASET. Resolution: 2.198→45.839 Å / SU ML: 0.32 / σ(F): 2 / Phase error: 35.01 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2441
1354
5 %
Rwork
0.2012
-
-
obs
0.2034
26927
99.16 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 2.198→45.839 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3002
0
59
112
3173
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
3129
X-RAY DIFFRACTION
f_angle_d
1.096
4237
X-RAY DIFFRACTION
f_dihedral_angle_d
20.058
1140
X-RAY DIFFRACTION
f_chiral_restr
0.076
467
X-RAY DIFFRACTION
f_plane_restr
0.004
546
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.1976-2.2762
0.439
132
0.4269
2444
X-RAY DIFFRACTION
97
2.2762-2.3673
0.4389
133
0.3524
2502
X-RAY DIFFRACTION
99
2.3673-2.475
0.3714
131
0.3127
2506
X-RAY DIFFRACTION
99
2.475-2.6055
0.3283
134
0.2594
2516
X-RAY DIFFRACTION
99
2.6055-2.7687
0.3331
135
0.2409
2545
X-RAY DIFFRACTION
99
2.7687-2.9825
0.3025
134
0.2398
2532
X-RAY DIFFRACTION
100
2.9825-3.2825
0.3028
136
0.2385
2579
X-RAY DIFFRACTION
100
3.2825-3.7573
0.2825
136
0.2015
2587
X-RAY DIFFRACTION
100
3.7573-4.7331
0.1853
138
0.1586
2619
X-RAY DIFFRACTION
100
4.7331-45.8489
0.1858
145
0.1669
2743
X-RAY DIFFRACTION
100
+
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