Resolution: 3→66.99 Å / Cor.coef. Fo:Fc: 0.9047 / Cor.coef. Fo:Fc free: 0.878 / SU R Cruickshank DPI: 0.64 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.703 / SU Rfree Blow DPI: 0.393 / SU Rfree Cruickshank DPI: 0.388 Details: RESIDUES 1-5 AND 47-54 ARE DISORDERED. IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM 1B9L_MONO_CHAINSAW1.PDB
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.3107
203
4.6 %
RANDOM
Rwork
0.283
-
-
-
obs
0.2843
4382
100 %
-
Displacement parameters
Biso mean: 133.92 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
0 Å2
2-
-
0 Å2
0 Å2
3-
-
-
0 Å2
Refinement step
Cycle: LAST / Resolution: 3→66.99 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
754
0
0
8
762
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
765
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.33
1039
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
245
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
17
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
116
HARMONIC
5
X-RAY DIFFRACTION
t_it
765
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.64
X-RAY DIFFRACTION
t_other_torsion
21.53
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
110
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
835
SEMIHARMONIC
4
LS refinement shell
Resolution: 3→3.35 Å / Total num. of bins used: 5
Rfactor
Num. reflection
% reflection
Rfree
0.3573
58
4.81 %
Rwork
0.258
1148
-
all
0.2623
1206
-
obs
-
-
100 %
Refinement TLS params.
Method: refined / Origin x: 12.9782 Å / Origin y: 13.4566 Å / Origin z: 52.8251 Å
11
12
13
21
22
23
31
32
33
T
-0.2648 Å2
-0.1121 Å2
-0.152 Å2
-
-0.304 Å2
0.152 Å2
-
-
0.304 Å2
L
0 °2
-0.9399 °2
1.1538 °2
-
7.4346 °2
-1.4956 °2
-
-
3.4971 °2
S
-0.1098 Å °
0.5442 Å °
0.2497 Å °
-0.5442 Å °
-0.3246 Å °
-0.2767 Å °
-0.5366 Å °
0.521 Å °
0.4344 Å °
Refinement TLS group
Selection details: (CHAIN A)
+
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