Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.62→128.09 Å / Num. obs: 32880 / % possible obs: 100 % / Redundancy: 12.9 % / Biso Wilson estimate: 29.53 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 36.2
Reflection shell
Resolution: 1.62→1.71 Å / Redundancy: 12.6 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 4.9 / % possible all: 100
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.2
refinement
autoPROC
datareduction
AP_SCALE
datascaling
BALBES
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: BALBES Resolution: 1.62→29.34 Å / Cor.coef. Fo:Fc: 0.9546 / Cor.coef. Fo:Fc free: 0.9469 / SU R Cruickshank DPI: 0.08 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.086 / SU Rfree Blow DPI: 0.088 / SU Rfree Cruickshank DPI: 0.084 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2257
1664
5.07 %
RANDOM
Rwork
0.192
-
-
-
obs
0.1936
32793
99.16 %
-
Displacement parameters
Biso mean: 36.04 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.8705 Å2
0 Å2
0 Å2
2-
-
-1.8705 Å2
0 Å2
3-
-
-
3.741 Å2
Refine analyze
Luzzati coordinate error obs: 0.226 Å
Refinement step
Cycle: LAST / Resolution: 1.62→29.34 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1454
0
39
187
1680
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1567
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1
2110
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
747
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
39
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
225
HARMONIC
5
X-RAY DIFFRACTION
t_it
1567
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.38
X-RAY DIFFRACTION
t_other_torsion
2.49
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
202
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
10
HARMONIC
1
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
2050
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.62→1.67 Å / Total num. of bins used: 16
Rfactor
Num. reflection
% reflection
Rfree
0.2386
134
4.96 %
Rwork
0.1909
2567
-
all
0.1931
2701
-
obs
-
-
99.16 %
Refinement TLS params.
Method: refined / Origin x: 18.7622 Å / Origin y: 1.528 Å / Origin z: 21.6082 Å
11
12
13
21
22
23
31
32
33
T
-0.0414 Å2
-0.0102 Å2
0.0092 Å2
-
-0.0788 Å2
0.0288 Å2
-
-
-0.0531 Å2
L
0.5575 °2
0.0192 °2
0.0441 °2
-
1.2934 °2
-0.9795 °2
-
-
1.8312 °2
S
-0.0395 Å °
-0.0179 Å °
0.0086 Å °
0.0149 Å °
-0.0989 Å °
-0.1334 Å °
-0.0957 Å °
0.1746 Å °
0.1384 Å °
Refinement TLS group
Selection details: CHAIN A
+
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