Monochromator: SI111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.972 Å / Relative weight: 1
Reflection
Resolution: 1.89→60 Å / Num. obs: 113532 / % possible obs: 92.4 % / Observed criterion σ(I): 2 / Redundancy: 3.2 % / Biso Wilson estimate: 15.66 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 19.4
Reflection shell
Resolution: 1.89→2 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.14 / Mean I/σ(I) obs: 8.4 / % possible all: 79.4
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.2
refinement
MOSFLM
datareduction
SCALEPACK
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.89→19.05 Å / Cor.coef. Fo:Fc: 0.8592 / Cor.coef. Fo:Fc free: 0.8246 / SU R Cruickshank DPI: 0.178 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.174 / SU Rfree Blow DPI: 0.147 / SU Rfree Cruickshank DPI: 0.15 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=NA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=12287. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=NA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=12287. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=1.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2334
5629
5.02 %
RANDOM
Rwork
0.208
-
-
-
obs
0.2093
112158
91.78 %
-
Displacement parameters
Biso mean: 19.88 Å2
Baniso -1
Baniso -2
Baniso -3
1-
3.6993 Å2
0 Å2
-1.3546 Å2
2-
-
0.6895 Å2
0 Å2
3-
-
-
-4.3888 Å2
Refine analyze
Luzzati coordinate error obs: 0.253 Å
Refinement step
Cycle: LAST / Resolution: 1.89→19.05 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
11370
0
439
450
12259
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
12102
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.08
16560
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
3936
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
219
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1930
HARMONIC
5
X-RAY DIFFRACTION
t_it
12102
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.91
X-RAY DIFFRACTION
t_other_torsion
18.11
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
1657
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
14429
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.89→1.94 Å / Total num. of bins used: 20
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