Resolution: 1.6→1.66 Å / Rmerge(I) obs: 0.289 / Mean I/σ(I) obs: 2.7 / % possible all: 97.7
Reflection shell
*PLUS
% possible obs: 97.7 %
-
Processing
Software
Name
Classification
SHARP
phasing
REFMAC
refinement
X-PLOR
refinement
DENZO
datareduction
SCALEPACK
datascaling
Refinement
Method to determine structure: MIR / Resolution: 1.6→20 Å / SU B: 1.22 / SU ML: 0.05 / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.12 / ESU R Free: 0.12 / Stereochemistry target values: ENGH AND HUBER Details: PARTIAL STRUCTURE FACTORS FOR BULK SOLVENT SCATTERING WERE CALCULATED IN X-PLOR AND INCORPORATED INTO REFMAC.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.226
970
5 %
RANDOM
Rwork
0.205
-
-
-
all
0.206
17478
-
-
obs
0.206
17478
91.5 %
-
Displacement parameters
Biso mean: 18.7 Å2
Refinement step
Cycle: LAST / Resolution: 1.6→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1375
0
15
160
1550
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
p_bond_d
0.012
X-RAY DIFFRACTION
p_angle_d
0.03
X-RAY DIFFRACTION
p_planar_d
0.037
X-RAY DIFFRACTION
p_plane_restr
0.021
X-RAY DIFFRACTION
p_chiral_restr
0.12
X-RAY DIFFRACTION
p_singtor_nbd
0.189
X-RAY DIFFRACTION
p_multtor_nbd
0.257
X-RAY DIFFRACTION
p_xyhbond_nbd
0.153
X-RAY DIFFRACTION
p_planar_tor
3.8
X-RAY DIFFRACTION
p_staggered_tor
14.6
X-RAY DIFFRACTION
p_transverse_tor
21.7
X-RAY DIFFRACTION
p_mcbond_it
2.582
X-RAY DIFFRACTION
p_mcangle_it
3.433
X-RAY DIFFRACTION
p_scbond_it
3.197
X-RAY DIFFRACTION
p_scangle_it
4.627
LS refinement shell
Resolution: 1.62→1.7 Å / Total num. of bins used: 20
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