Resolution: 1.9→1.97 Å / Redundancy: 3.1 % / Mean I/σ(I) obs: 3.2089 / Num. unique all: 7669 / Rsym value: 0.514 / % possible all: 99.6
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
SOLVE
phasing
RESOLVE
modelbuilding
REFMAC
5.2.0019
refinement
HKL-2000
datareduction
HKL-2000
datascaling
RESOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.9→41.49 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.919 / SU B: 7.805 / SU ML: 0.115 / Cross valid method: THROUGHOUT / ESU R: 0.175 / ESU R Free: 0.167 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24837
3849
5 %
RANDOM
Rwork
0.18777
-
-
-
obs
0.19079
72714
98.85 %
-
all
-
76756
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 17.331 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.22 Å2
0 Å2
-0.45 Å2
2-
-
-0.36 Å2
0 Å2
3-
-
-
0.37 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→41.49 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8139
0
1
468
8608
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
8380
X-RAY DIFFRACTION
r_angle_refined_deg
1.249
1.986
11354
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.832
5
1083
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.738
26.219
320
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.782
15
1562
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.937
15
20
X-RAY DIFFRACTION
r_chiral_restr
0.087
0.2
1375
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
6062
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
4142
X-RAY DIFFRACTION
r_nbtor_refined
0.298
0.2
6046
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
438
X-RAY DIFFRACTION
r_metal_ion_refined
0.135
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.232
0.2
78
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.161
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
0.72
1.5
5590
X-RAY DIFFRACTION
r_mcangle_it
1.147
2
8731
X-RAY DIFFRACTION
r_scbond_it
2.027
3
3101
X-RAY DIFFRACTION
r_scangle_it
2.953
4.5
2623
LS refinement shell
Resolution: 1.9→1.949 Å / Total num. of bins used: 20