Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.0054 Å / Relative weight: 1
Reflection
Resolution: 2.44→59 Å / Num. obs: 37812 / % possible obs: 98.1 % / Observed criterion σ(I): 0 / Redundancy: 2.5 % / Biso Wilson estimate: 54.29 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 13
Reflection shell
Resolution: 2.44→2.45 Å / Redundancy: 2.3 % / Rmerge(I) obs: 0.47 / Mean I/σ(I) obs: 2.1 / % possible all: 83.1
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.5
refinement
autoPROC
datareduction
Aimless
datascaling
BUSTER
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.44→47.44 Å / Cor.coef. Fo:Fc: 0.9174 / Cor.coef. Fo:Fc free: 0.8548 / SU R Cruickshank DPI: 0.446 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.492 / SU Rfree Blow DPI: 0.288 / SU Rfree Cruickshank DPI: 0.287 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2633
1889
5 %
RANDOM
Rwork
0.1861
-
-
-
obs
0.19
37804
97.97 %
-
Displacement parameters
Biso mean: 58.36 Å2
Baniso -1
Baniso -2
Baniso -3
1-
3.6169 Å2
0 Å2
2.1061 Å2
2-
-
1.2326 Å2
0 Å2
3-
-
-
-4.8495 Å2
Refine analyze
Luzzati coordinate error obs: 0.335 Å
Refinement step
Cycle: LAST / Resolution: 2.44→47.44 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6925
0
36
533
7494
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
7115
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.1
9608
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
2536
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
177
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1039
HARMONIC
5
X-RAY DIFFRACTION
t_it
7115
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.7
X-RAY DIFFRACTION
t_other_torsion
20.56
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
883
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
8474
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.44→2.51 Å / Total num. of bins used: 19
Rfactor
Num. reflection
% reflection
Rfree
0.2875
139
5.29 %
Rwork
0.2059
2489
-
all
0.2099
2628
-
obs
-
-
97.97 %
Refinement TLS params.
Method: refined / Origin x: -20.444 Å / Origin y: -14.7856 Å / Origin z: 28.8239 Å
11
12
13
21
22
23
31
32
33
T
-0.2077 Å2
0.1093 Å2
0.0276 Å2
-
-0.1506 Å2
-0.0094 Å2
-
-
-0.3125 Å2
L
0.8842 °2
-0.0383 °2
-0.375 °2
-
0.8664 °2
0.1892 °2
-
-
2.1334 °2
S
-0.0555 Å °
0.0687 Å °
0.1268 Å °
0.0985 Å °
0.0131 Å °
0.0209 Å °
-0.1469 Å °
-0.5236 Å °
0.0425 Å °
Refinement TLS group
Selection details: { A|* }
+
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