Resolution: 2.5→39.89 Å / Cor.coef. Fo:Fc: 0.9514 / Cor.coef. Fo:Fc free: 0.9355 / SU R Cruickshank DPI: 0.255 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.253 / SU Rfree Blow DPI: 0.194 / SU Rfree Cruickshank DPI: 0.197 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.215
760
5.03 %
RANDOM
Rwork
0.1897
-
-
-
obs
0.1909
15108
99.82 %
-
Displacement parameters
Biso mean: 76.55 Å2
Baniso -1
Baniso -2
Baniso -3
1-
2.2546 Å2
0 Å2
0 Å2
2-
-
-0.073 Å2
0 Å2
3-
-
-
-2.1816 Å2
Refine analyze
Luzzati coordinate error obs: 0.365 Å
Refinement step
Cycle: LAST / Resolution: 2.5→39.89 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1963
0
44
28
2035
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
2049
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.08
2782
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
677
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
45
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
316
HARMONIC
5
X-RAY DIFFRACTION
t_it
2049
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.7
X-RAY DIFFRACTION
t_other_torsion
19.84
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
277
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
2327
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.5→2.67 Å / Total num. of bins used: 8
Rfactor
Num. reflection
% reflection
Rfree
0.2953
142
5.26 %
Rwork
0.2322
2557
-
all
0.2354
2699
-
obs
-
-
99.82 %
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
7.9344
-1.0739
2.8847
3.4451
-1.5658
8.3155
0.023
0.2258
0.1303
-0.0741
-0.053
-0.3172
-0.0862
0.3585
0.0299
-0.2894
0.0684
-0.0084
0.304
0.0303
-0.304
9.9533
-23.7816
-48.7018
2
4.9925
-1.6218
-1.3186
1.4569
0.3896
3.5209
0.048
0.3974
0.1023
-0.0497
-0.0515
0.1446
-0.0321
-0.1984
0.0035
-0.2829
-0.0112
-0.0038
0.2613
0.0611
-0.2901
-2.2583
-22.2728
-37.1552
3
0.6131
0.0084
0.1486
2.611
-0.645
2.8774
0.283
0.1536
0.5442
0.1334
-0.0897
0.1634
-0.5442
-0.4241
-0.1933
-0.3003
0.0814
0.1371
0.24
0.0768
-0.084
-13.0217
-8.8349
-28.1189
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAIN A AND RESI 516 - 561
2
X-RAY DIFFRACTION
2
CHAIN A AND RESI 562 - 662
3
X-RAY DIFFRACTION
3
CHAIN A AND RESI 663 - 794
+
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