Resolution: 1.4→1.436 Å / Redundancy: 1.7 % / Rmerge(I) obs: 0.03 / Mean I/σ(I) obs: 4.6 / Num. unique all: 94795 / Rsym value: 0.115 / % possible all: 62
-
Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
HKL-2000
datacollection
HKL-2000
datareduction
SCALEPACK
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: a homology model built based on the sequence luffin a Resolution: 1.4→33.9 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.936 / SU B: 1.062 / SU ML: 0.043 / Cross valid method: THROUGHOUT / σ(F): 2 / σ(I): 2 / ESU R: 0.073 / ESU R Free: 0.071 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23157
4750
5 %
RANDOM
Rwork
0.21313
-
-
-
all
0.21405
-
-
-
obs
0.21313
94795
86.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 18.964 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.69 Å2
-0.42 Å2
0.46 Å2
2-
-
1.67 Å2
-1.05 Å2
3-
-
-
-0.84 Å2
Refinement step
Cycle: LAST / Resolution: 1.4→33.9 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3600
0
87
490
4177
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.022
3750
X-RAY DIFFRACTION
r_angle_refined_deg
1.153
1.987
5076
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.628
5
470
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.287
24.627
134
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.308
15
629
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.006
15
12
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
622
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
2672
X-RAY DIFFRACTION
r_nbd_refined
0.214
0.2
1852
X-RAY DIFFRACTION
r_nbtor_refined
0.307
0.2
2685
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.133
0.2
371
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.153
0.2
30
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.101
0.2
28
X-RAY DIFFRACTION
r_mcbond_it
0.577
1.5
2407
X-RAY DIFFRACTION
r_mcangle_it
0.965
2
3799
X-RAY DIFFRACTION
r_scbond_it
1.554
3
1505
X-RAY DIFFRACTION
r_scangle_it
2.346
4.5
1277
LS refinement shell
Resolution: 1.4→1.445 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.275
4750
-
Rwork
0.25
4526
-
obs
-
94795
86.7 %
+
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