Monochromator: MIRRORS / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 2.5→33.42 Å / Num. obs: 22752 / % possible obs: 91.3 % / Observed criterion σ(I): 2.4 / Redundancy: 3.22 % / Biso Wilson estimate: 65.75 Å2 / Rmerge(I) obs: 0.11 / Net I/σ(I): 6.3
Reflection shell
Resolution: 2.5→2.59 Å / Redundancy: 3.33 % / Rmerge(I) obs: 0.33 / Mean I/σ(I) obs: 2.4 / % possible all: 90.3
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.5
refinement
d*TREK
datareduction
DTSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→15 Å / Cor.coef. Fo:Fc: 0.9227 / Cor.coef. Fo:Fc free: 0.875 / SU R Cruickshank DPI: 0.532 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.506 / SU Rfree Blow DPI: 0.306 / SU Rfree Cruickshank DPI: 0.313 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2816
1156
5.11 %
RANDOM
Rwork
0.2379
-
-
-
obs
0.2401
22618
91.21 %
-
Displacement parameters
Biso mean: 53.4 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.8738 Å2
0 Å2
0.045 Å2
2-
-
-1.1673 Å2
0 Å2
3-
-
-
0.2935 Å2
Refine analyze
Luzzati coordinate error obs: 0.438 Å
Refinement step
Cycle: LAST / Resolution: 2.5→15 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4033
0
90
110
4233
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
4236
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.03
5774
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1438
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
99
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
687
HARMONIC
5
X-RAY DIFFRACTION
t_it
4236
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.66
X-RAY DIFFRACTION
t_other_torsion
17.66
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
556
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
4961
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.5→2.62 Å / Total num. of bins used: 11
Rfactor
Num. reflection
% reflection
Rfree
0.2812
150
5.07 %
Rwork
0.245
2806
-
all
0.2467
2956
-
obs
-
-
91.21 %
+
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