Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.541 Å / Relative weight: 1
Reflection
Redundancy: 5 % / Av σ(I) over netI: 17.5 / Number: 102082 / Rmerge(I) obs: 0.056 / Χ2: 1.26 / D res high: 1.65 Å / D res low: 50 Å / Num. obs: 20295 / % possible obs: 99.1
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.55
50
99.7
1
0.034
0.78
5
2.82
3.55
99.9
1
0.038
0.837
5.2
2.46
2.82
99.9
1
0.062
1.184
5.2
2.24
2.46
99.8
1
0.081
1.265
5.2
2.08
2.24
99.8
1
0.106
1.194
5.1
1.96
2.08
99.4
1
0.149
1.344
5.1
1.86
1.96
98.9
1
0.23
1.486
5
1.78
1.86
98.8
1
0.312
1.51
4.9
1.71
1.78
98
1
0.444
1.568
4.9
1.65
1.71
96.9
1
0.578
1.558
4.7
Reflection
Resolution: 1.65→50 Å / Num. obs: 20360 / % possible obs: 99.1 % / Redundancy: 5 % / Rmerge(I) obs: 0.056 / Χ2: 1.305 / Net I/σ(I): 17.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.65-1.71
4.7
0.586
1981
1.592
1
96.9
1.71-1.78
4.9
0.452
1976
1.614
1
98
1.78-1.86
4.9
0.315
2015
1.597
1
98.8
1.86-1.96
5
0.234
1988
1.585
1
98.9
1.96-2.08
5.1
0.151
2021
1.351
1
99.4
2.08-2.24
5.1
0.106
2026
1.197
1
99.8
2.24-2.46
5.2
0.081
2056
1.284
1
99.8
2.46-2.82
5.2
0.062
2048
1.185
1
99.9
2.82-3.55
5.2
0.039
2074
0.881
1
99.9
3.55-50
5
0.035
2175
0.892
1
99.7
-
Phasing
Phasing
Method: MAD
Phasing MAD set site
ID
Cartn x (Å)
Cartn y (Å)
Cartn z (Å)
Atom type symbol
B iso
Occupancy
1
4.67
44.909
18.141
S
12.86
0.94
2
15.01
26.038
27.393
S
30
0.63
3
4.366
40.323
14.079
S
30.41
1.09
4
7.041
28.758
32.599
S
28.15
0.74
5
6.561
42.979
17.575
S
29.74
1.2
6
6.257
47.058
18.721
S
25.67
0.93
7
3.277
44.292
19.764
S
25.53
1.32
8
4.033
45.109
16.113
S
11.67
0.67
Phasing MR
Highest resolution
Lowest resolution
Rotation
1.91 Å
27.32 Å
Translation
1.91 Å
27.32 Å
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
SHARP
phasing
SOLOMON
phasing
REFMAC
refinement
PDB_EXTRACT
2
dataextraction
CrystalClear
datacollection
HKL-2000
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.65→27.32 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.959 / SU B: 1.176 / SU ML: 0.041 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.064 / ESU R Free: 0.065 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.195
1044
5.1 %
RANDOM
Rwork
0.177
-
-
-
obs
0.177
20344
99.13 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 24.562 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.89 Å2
0.44 Å2
0 Å2
2-
-
0.89 Å2
0 Å2
3-
-
-
-1.33 Å2
Refinement step
Cycle: LAST / Resolution: 1.65→27.32 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
583
0
49
110
742
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.02
0.021
651
X-RAY DIFFRACTION
r_angle_refined_deg
1.974
1.999
881
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.117
5
70
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.509
23.226
31
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.078
15
112
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.806
15
5
X-RAY DIFFRACTION
r_chiral_restr
0.145
0.2
88
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
467
X-RAY DIFFRACTION
r_nbd_refined
0.2
0.2
285
X-RAY DIFFRACTION
r_nbtor_refined
0.31
0.2
419
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.159
0.2
75
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.17
0.2
34
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.228
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
1.236
1.5
357
X-RAY DIFFRACTION
r_mcangle_it
2.02
2
566
X-RAY DIFFRACTION
r_scbond_it
3.284
3
350
X-RAY DIFFRACTION
r_scangle_it
5.496
4.5
314
LS refinement shell
Resolution: 1.65→1.693 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.381
65
-
Rwork
0.351
1407
-
obs
-
1472
97.42 %
+
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