Resolution: 2.35→2.39 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.674 / Mean I/σ(I) obs: 3.25 / Num. unique all: 673 / % possible all: 100
-
Processing
Software
Name
Version
Classification
SBC-Collect
datacollection
HKL-3000
datacollection
HKL-3000
phasing
SHELXD
phasing
MLPHARE
phasing
DM
modelbuilding
RESOLVE
modelbuilding
Coot
modelbuilding
PHENIX
(phenix.refine: 1.4_162)
refinement
HKL-3000
datareduction
HKL-3000
datascaling
DM
phasing
RESOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.352→49.75 Å / SU ML: 0.23 / Isotropic thermal model: mixed / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 26.86 / Stereochemistry target values: MLHL
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.253
1274
4.96 %
random
Rwork
0.183
-
-
-
all
0.187
25693
-
-
obs
0.187
25693
99.45 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å Solvent model: FLAT BULK SOLVENT MODEL. THE NUMBER OF TOTAL REFLECTIONS USED FOR REFINEMENT, INCLUDE BOTH F(+) AND F(-), IS 25693. Bsol: 60.453 Å2 / ksol: 0.344 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-1.3632 Å2
0 Å2
-0 Å2
2-
-
12.3938 Å2
0 Å2
3-
-
-
-11.0306 Å2
Refinement step
Cycle: LAST / Resolution: 2.352→49.75 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2252
0
5
67
2324
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.013
2291
X-RAY DIFFRACTION
f_angle_d
1.268
3111
X-RAY DIFFRACTION
f_dihedral_angle_d
19.129
884
X-RAY DIFFRACTION
f_chiral_restr
0.079
372
X-RAY DIFFRACTION
f_plane_restr
0.005
403
LS refinement shell
Refine-ID: X-RAY DIFFRACTION
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Num. reflection obs
% reflection obs (%)
2.3524-2.4466
0.3291
148
0.2563
2673
2821
99
2.4466-2.5579
0.3138
134
0.2395
2725
2859
100
2.5579-2.6928
0.3234
152
0.2223
2703
2855
100
2.6928-2.8615
0.33
138
0.2242
2754
2892
100
2.8615-3.0824
0.2913
146
0.2125
2706
2852
100
3.0824-3.3925
0.2684
115
0.1958
2756
2871
100
3.3925-3.8833
0.2243
142
0.1493
2725
2867
100
3.8833-4.8918
0.1949
158
0.1341
2696
2854
99
4.8918-49.761
0.2529
141
0.1886
2681
2822
98
Refinement TLS params.
Refine-ID: X-RAY DIFFRACTION
ID
Method
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
refined
0.8405
-0.2134
0.6471
0.6768
-0.1536
1.6397
-0.092
0.0718
0.0223
0.0019
0.0263
-0.0372
-0.0284
-0.1858
0
0.3907
-0.0201
0.0142
0.4006
0.0312
0.4156
18.9501
17.1795
59.8152
2
1.1823
-0.0863
0.2813
0.4008
0.3637
1.5901
0.0015
-0.066
0.0516
0.0518
0.0028
0.0416
-0.1942
-0.0023
-0.0001
0.4438
0.0027
0.0235
0.3925
0.0154
0.4153
Refinement TLS group
Selection details: chain B
+
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