Resolution: 2.28→45.388 Å / Occupancy max: 1 / Occupancy min: 0.15 / SU ML: 0.23 / σ(F): 0.15 / Phase error: 19.63 / Stereochemistry target values: ML Details: ARP/WARP, REFMAC, COOT AND THE MOLPROBITY SERVER WERE ALSO USED DURING REFINEMENT. RESOLUTION WAS LIMITED TO 2.28A DUE TO THE PRESENCE OF STRONG ICE RINGS ON DIFFRACTION IMAGES. UNMERGED ...Details: ARP/WARP, REFMAC, COOT AND THE MOLPROBITY SERVER WERE ALSO USED DURING REFINEMENT. RESOLUTION WAS LIMITED TO 2.28A DUE TO THE PRESENCE OF STRONG ICE RINGS ON DIFFRACTION IMAGES. UNMERGED INTENSITIES TO 1.93A RESOLUTION ARE ALSO PROVIDED. DENSITY FOR RESIDUE 270 DOES NOT MATCH PHENYLALANYL TYPE.
Rfactor
Num. reflection
% reflection
Rfree
0.2081
2270
5.18 %
Rwork
0.1632
-
-
obs
0.1656
23135
99.43 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 9.4511 Å2
Refinement step
Cycle: LAST / Resolution: 2.28→45.388 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2672
0
23
160
2855
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
2812
X-RAY DIFFRACTION
f_angle_d
1.149
3845
X-RAY DIFFRACTION
f_dihedral_angle_d
12.272
993
X-RAY DIFFRACTION
f_chiral_restr
0.046
429
X-RAY DIFFRACTION
f_plane_restr
0.005
495
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.28-2.3296
0.2492
137
0.1806
2600
X-RAY DIFFRACTION
100
2.3296-2.3838
0.2123
123
0.1644
2665
X-RAY DIFFRACTION
100
2.3838-2.4434
0.197
151
0.1506
2559
X-RAY DIFFRACTION
100
2.4434-2.5094
0.2176
137
0.1554
2597
X-RAY DIFFRACTION
100
2.5094-2.5833
0.2188
149
0.1614
2636
X-RAY DIFFRACTION
100
2.5833-2.6666
0.2109
150
0.1633
2611
X-RAY DIFFRACTION
100
2.6666-2.7619
0.2279
128
0.169
2628
X-RAY DIFFRACTION
100
2.7619-2.8725
0.2486
149
0.1742
2584
X-RAY DIFFRACTION
100
2.8725-3.0032
0.2284
173
0.1694
2597
X-RAY DIFFRACTION
100
3.0032-3.1615
0.2178
132
0.1743
2614
X-RAY DIFFRACTION
100
3.1615-3.3595
0.2246
139
0.1727
2631
X-RAY DIFFRACTION
100
3.3595-3.6188
0.2105
165
0.1618
2568
X-RAY DIFFRACTION
100
3.6188-3.9828
0.2556
123
0.1832
2385
X-RAY DIFFRACTION
91
3.9828-4.5587
0.1605
162
0.1278
2603
X-RAY DIFFRACTION
100
4.5587-5.7416
0.163
137
0.1389
2624
X-RAY DIFFRACTION
100
5.7416-45.3968
0.167
115
0.1857
2643
X-RAY DIFFRACTION
100
+
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