Resolution: 3.15→45.64 Å / Cor.coef. Fo:Fc: 0.888 / Cor.coef. Fo:Fc free: 0.835 / SU B: 34.028 / SU ML: 0.602 / Cross valid method: THROUGHOUT / σ(I): 1 / ESU R Free: 0.567 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; REMARK 500 SHOWS GEOMETRIC DISTORTIONS FOR SOME RESIDUES THAT ARE ALSO LISTED IN REMARK 480. BUT SINCE THEY HAVE BEEN ASSIGNED WITH ZERO ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; REMARK 500 SHOWS GEOMETRIC DISTORTIONS FOR SOME RESIDUES THAT ARE ALSO LISTED IN REMARK 480. BUT SINCE THEY HAVE BEEN ASSIGNED WITH ZERO OCCUPANCY, REMARK 500 CAN BE IGNORED FOR THEM.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.31494
354
5 %
RANDOM
Rwork
0.27454
-
-
-
all
0.27667
6725
-
-
obs
0.27667
6725
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 69.421 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-3.87 Å2
0 Å2
0.68 Å2
2-
-
7.73 Å2
0 Å2
3-
-
-
-4.09 Å2
Refinement step
Cycle: LAST / Resolution: 3.15→45.64 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2161
0
4
1
2166
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.021
2165
X-RAY DIFFRACTION
r_angle_refined_deg
1.564
1.931
2943
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.575
5
271
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
37.831
23.774
106
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
22.823
15
324
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.772
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.118
0.2
329
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1683
X-RAY DIFFRACTION
r_nbd_refined
0.299
0.2
1078
X-RAY DIFFRACTION
r_nbtor_refined
0.314
0.2
1444
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.148
0.2
72
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.2
0.2
28
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.226
0.2
8
X-RAY DIFFRACTION
r_mcbond_it
0.597
1.5
1376
X-RAY DIFFRACTION
r_mcangle_it
1.087
2
2163
X-RAY DIFFRACTION
r_scbond_it
0.699
3
869
X-RAY DIFFRACTION
r_scangle_it
1.181
4.5
780
Refine LS restraints NCS
Dom-ID: 1 / Refine-ID: X-RAY DIFFRACTION
Ens-ID
Auth asym-ID
Number
Type
Rms dev position (Å)
Weight position
1
A
304
tightpositional
0.05
0.05
2
B
36
tightpositional
0.05
0.05
3
A
36
tightpositional
0.04
0.05
4
A
40
tightpositional
0.03
0.05
1
A
271
loosepositional
0.45
5
2
B
23
loosepositional
0.5
5
3
A
28
loosepositional
0.48
5
4
A
43
loosepositional
0.53
5
1
A
304
tightthermal
4.79
0.5
2
B
36
tightthermal
4.11
0.5
3
A
36
tightthermal
5.67
0.5
4
A
40
tightthermal
2.11
0.5
1
A
271
loosethermal
4.63
10
2
B
23
loosethermal
4.22
10
3
A
28
loosethermal
5.49
10
4
A
43
loosethermal
1.9
10
LS refinement shell
Resolution: 3.15→3.232 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.364
24
-
Rwork
0.372
466
-
obs
-
-
100 %
+
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