Resolution: 1.5→1.53 Å / Redundancy: 2.72 % / Mean I/σ(I) obs: 1.94 / Rsym value: 0.4027 / % possible all: 81.5
-
Processing
Software
Name
Version
Classification
PHASER
phasing
REFMAC
5.6.0041
refinement
XDS
datareduction
SADABS
datascaling
PHENIX
dev_764
refinement
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→45.187 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.957 / SU ML: 0.25 / σ(F): 1.34 / Phase error: 15.42 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Rfree
0.1629
1806
5.03 %
Rwork
0.1343
-
-
obs
0.1358
35879
98.85 %
Solvent computation
Shrinkage radii: 0.77 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 41.534 Å2 / ksol: 0.422 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-1.5409 Å2
-0 Å2
0 Å2
2-
-
1.308 Å2
0 Å2
3-
-
-
0.2329 Å2
Refinement step
Cycle: LAST / Resolution: 1.5→45.187 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1673
0
67
189
1929
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.012
1836
X-RAY DIFFRACTION
f_angle_d
1.372
2517
X-RAY DIFFRACTION
f_dihedral_angle_d
14.146
695
X-RAY DIFFRACTION
f_chiral_restr
0.079
282
X-RAY DIFFRACTION
f_plane_restr
0.008
315
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 13
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
% reflection obs (%)
1.4952-1.5357
0.2306
118
0.1603
2310
88
1.5357-1.5808
0.1705
131
0.1279
2607
100
1.5808-1.6319
0.187
127
0.111
2627
100
1.6319-1.6902
0.1633
142
0.1116
2605
100
1.6902-1.7579
0.1536
145
0.1092
2604
100
1.7579-1.8379
0.1819
133
0.1136
2652
100
1.8379-1.9348
0.1789
120
0.1175
2611
100
1.9348-2.056
0.1657
150
0.1189
2620
100
2.056-2.2147
0.1547
140
0.1266
2660
100
2.2147-2.4376
0.1393
141
0.1232
2634
100
2.4376-2.7903
0.155
152
0.1312
2677
100
2.7903-3.5153
0.1724
163
0.1486
2669
100
3.5153-45.2073
0.1599
144
0.1493
2797
98
+
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