Resolution: 2→50 Å / Num. obs: 195448 / % possible obs: 98.6 % / Redundancy: 4.5 % / Rmerge(I) obs: 0.083 / Net I/σ(I): 7.2
Reflection shell
Resolution: 2→2.07 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.574 / % possible all: 96.5
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
refinement
PDB_EXTRACT
3.004
dataextraction
HKL-3000
datareduction
HKL-3000
datascaling
SHELX
phasing
DM
phasing
BUCCANEER
phasing
Coot
modelbuilding
Refinement
Resolution: 2→49.55 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.928 / SU B: 10.168 / SU ML: 0.128 / Cross valid method: THROUGHOUT / ESU R: 0.183 / ESU R Free: 0.167 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.242
9845
5 %
RANDOM
Rwork
0.197
-
-
-
obs
0.2
185534
98.5 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 34.97 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.09 Å2
0 Å2
0 Å2
2-
-
-0.23 Å2
0 Å2
3-
-
-
0.14 Å2
Refinement step
Cycle: LAST / Resolution: 2→49.55 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
19913
0
12
980
20905
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.022
20252
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.27
1.963
27559
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.212
5
2721
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.896
23.218
867
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.014
15
3010
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.402
15
187
X-RAY DIFFRACTION
r_chiral_restr
0.086
0.2
3219
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
15587
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
0.467
1.5
13393
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
0.787
2
21175
X-RAY DIFFRACTION
r_scbond_it
1.476
3
6859
X-RAY DIFFRACTION
r_scangle_it
2.235
4.5
6365
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2→2.05 Å / Total num. of bins used: 20