Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97926 Å / Relative weight: 1
Reflection
Resolution: 2.8→58.96 Å / Num. obs: 78936 / % possible obs: 93.2 % / Observed criterion σ(I): 1.1 / Redundancy: 6.9 % / Biso Wilson estimate: 73.24 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 9.8
Reflection shell
Resolution: 2.8→2.95 Å / Redundancy: 2.9 % / Rmerge(I) obs: 1.03 / Mean I/σ(I) obs: 1.1 / % possible all: 56
-
Processing
Software
Name
Version
Classification
BUSTER
2.8.0
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.8→58.96 Å / Cor.coef. Fo:Fc: 0.9376 / Cor.coef. Fo:Fc free: 0.9306 / Cross valid method: THROUGHOUT / σ(F): 0 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=STL NAP SO4 CA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=12675. NUMBER WITH APPROX DEFAULT CCP4 ATOM ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=STL NAP SO4 CA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=12675. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=505. NUMBER TREATED BY BAD NON- BONDED CONTACTS=1.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1882
3936
4.99 %
RANDOM
Rwork
0.1675
-
-
-
obs
0.1686
78848
-
-
Displacement parameters
Biso mean: 64.44 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-4.9622 Å2
0 Å2
0 Å2
2-
-
-4.9622 Å2
0 Å2
3-
-
-
9.9244 Å2
Refine analyze
Luzzati coordinate error obs: 0.382 Å
Refinement step
Cycle: LAST / Resolution: 2.8→58.96 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
12090
0
506
523
13119
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
12966
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.09
17694
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
5691
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
401
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1904
HARMONIC
5
X-RAY DIFFRACTION
t_it
12966
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.83
X-RAY DIFFRACTION
t_other_torsion
3.07
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
1669
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
14774
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.8→2.87 Å / Total num. of bins used: 20