Monochromator: convex prefocussing mirror and a Kirkpatrick-Baez pair of focussing mirrors Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98011 Å / Relative weight: 1
Reflection
Resolution: 1.995→41.735 Å / Num. obs: 16219 / % possible obs: 99.4 % / Redundancy: 7.26 % / CC1/2: 0.99 / Rrim(I) all: 0.115 / Net I/σ(I): 11.46
Reflection shell
Resolution: 2→2.12 Å / Mean I/σ(I) obs: 1.54 / Num. unique obs: 2484 / CC1/2: 0.64 / Rrim(I) all: 1.25
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0257
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.995→41.735 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.927 / WRfactor Rfree: 0.236 / WRfactor Rwork: 0.184 / Average fsc free: 0.8323 / Average fsc work: 0.8651 / Cross valid method: THROUGHOUT / ESU R: 0.187 / ESU R Free: 0.179 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2584
811
5 %
Rwork
0.1981
15408
-
all
0.201
-
-
obs
-
16219
99.363 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 36.766 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-2.471 Å2
0 Å2
0 Å2
2-
-
3.106 Å2
0 Å2
3-
-
-
-0.635 Å2
Refinement step
Cycle: LAST / Resolution: 1.995→41.735 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1674
0
12
77
1763
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.012
1752
X-RAY DIFFRACTION
r_bond_other_d
0.037
0.018
1491
X-RAY DIFFRACTION
r_angle_refined_deg
1.49
1.642
2375
X-RAY DIFFRACTION
r_angle_other_deg
2.404
1.574
3460
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.634
5
219
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.207
22.6
100
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.404
15
251
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.382
15
10
X-RAY DIFFRACTION
r_chiral_restr
0.064
0.2
211
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
2055
X-RAY DIFFRACTION
r_gen_planes_other
0.009
0.02
419
X-RAY DIFFRACTION
r_nbd_refined
0.184
0.2
342
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.211
0.2
1465
X-RAY DIFFRACTION
r_nbtor_refined
0.181
0.2
858
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.073
0.2
713
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.156
0.2
64
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.255
0.2
10
X-RAY DIFFRACTION
r_nbd_other
0.224
0.2
27
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.123
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
2.743
3.862
873
X-RAY DIFFRACTION
r_mcbond_other
2.733
3.858
872
X-RAY DIFFRACTION
r_mcangle_it
3.958
5.78
1093
X-RAY DIFFRACTION
r_mcangle_other
3.957
5.785
1094
X-RAY DIFFRACTION
r_scbond_it
3.131
4.025
879
X-RAY DIFFRACTION
r_scbond_other
3.129
4.025
880
X-RAY DIFFRACTION
r_scangle_it
4.528
5.941
1282
X-RAY DIFFRACTION
r_scangle_other
4.526
5.942
1283
X-RAY DIFFRACTION
r_lrange_it
6.454
43.756
2014
X-RAY DIFFRACTION
r_lrange_other
6.44
43.709
2010
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.995-2.047
0.497
53
0.401
1017
X-RAY DIFFRACTION
92.0034
2.047-2.103
0.421
58
0.361
1094
X-RAY DIFFRACTION
99.9133
+
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