SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.6→29.59 Å / Num. obs: 41712 / % possible obs: 84 % / Observed criterion σ(I): 1 / Redundancy: 2.3 % / Biso Wilson estimate: 24.46 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 12.5
Reflection shell
Resolution: 1.6→1.64 Å / Redundancy: 2 % / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 1.7 / % possible all: 74.4
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.1
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.6→29.59 Å / Cor.coef. Fo:Fc: 0.9518 / Cor.coef. Fo:Fc free: 0.9293 / SU R Cruickshank DPI: 0.113 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.118 / SU Rfree Blow DPI: 0.112 / SU Rfree Cruickshank DPI: 0.11 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.229
2128
5.1 %
RANDOM
Rwork
0.196
-
-
-
obs
0.1977
41701
82.26 %
-
Displacement parameters
Biso mean: 27.47 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.9157 Å2
0 Å2
0 Å2
2-
-
-3.8271 Å2
0 Å2
3-
-
-
5.7428 Å2
Refine analyze
Luzzati coordinate error obs: 0.205 Å
Refinement step
Cycle: LAST / Resolution: 1.6→29.59 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2956
0
30
267
3253
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
3112
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.13
4248
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1040
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
72
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
462
HARMONIC
5
X-RAY DIFFRACTION
t_it
3112
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
4.14
X-RAY DIFFRACTION
t_other_torsion
15.41
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
398
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
3729
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.6→1.64 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.3975
130
4.85 %
Rwork
0.3722
2548
-
all
0.3734
2678
-
obs
-
-
82.26 %
+
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