Resolution: 1.76→1.82 Å / Redundancy: 2.8 % / Mean I/σ(I) obs: 6.3 / Rsym value: 0.181 / % possible all: 90
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
SOLVE
phasing
PHENIX
(phenix.refine)
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: Preliminary protein model that is not in the PDB Resolution: 1.76→19.67 Å / SU ML: 0.25 / σ(F): 0.07 / Phase error: 19.83 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.208
1974
5.9 %
Rwork
0.182
-
-
obs
0.183
33441
96.3 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 65.42 Å2 / ksol: 0.38 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
1.5188 Å2
-0 Å2
0.8087 Å2
2-
-
-2.9854 Å2
0 Å2
3-
-
-
1.4666 Å2
Refinement step
Cycle: LAST / Resolution: 1.76→19.67 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3081
0
1
347
3429
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.005
3149
X-RAY DIFFRACTION
f_angle_d
0.974
4296
X-RAY DIFFRACTION
f_dihedral_angle_d
14.945
1112
X-RAY DIFFRACTION
f_chiral_restr
0.065
510
X-RAY DIFFRACTION
f_plane_restr
0.005
550
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.76-1.8051
0.2851
117
0.2164
1904
X-RAY DIFFRACTION
82
1.8051-1.8539
0.2686
139
0.2081
2186
X-RAY DIFFRACTION
93
1.8539-1.9084
0.2149
135
0.1955
2148
X-RAY DIFFRACTION
94
1.9084-1.9699
0.2223
139
0.1808
2214
X-RAY DIFFRACTION
95
1.9699-2.0402
0.2528
142
0.1901
2250
X-RAY DIFFRACTION
96
2.0402-2.1218
0.1894
141
0.1766
2259
X-RAY DIFFRACTION
97
2.1218-2.2183
0.2238
141
0.1811
2253
X-RAY DIFFRACTION
98
2.2183-2.3351
0.1975
145
0.175
2297
X-RAY DIFFRACTION
98
2.3351-2.4811
0.2257
146
0.1844
2307
X-RAY DIFFRACTION
99
2.4811-2.6722
0.1976
142
0.1886
2287
X-RAY DIFFRACTION
99
2.6722-2.9404
0.2179
147
0.188
2330
X-RAY DIFFRACTION
99
2.9404-3.364
0.2184
145
0.1773
2334
X-RAY DIFFRACTION
99
3.364-4.2313
0.1779
147
0.1597
2336
X-RAY DIFFRACTION
100
4.2313-19.6672
0.1825
148
0.1778
2362
X-RAY DIFFRACTION
99
+
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