A: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN B: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN C: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN hetero molecules
A: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN B: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN C: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN hetero molecules
A: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN B: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN C: CONSERVED HYPOTHETICAL ALANINE AND LEUCINE RICH PROTEIN hetero molecules
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.931 Å / Relative weight: 1
Reflection
Resolution: 2.6→47.66 Å / Num. obs: 45795 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Biso Wilson estimate: 55.8 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 14.8
Reflection shell
Resolution: 2.6→2.74 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.53 / Mean I/σ(I) obs: 2.4 / % possible all: 100
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: UNPUBLISHED Resolution: 2.6→44.38 Å / SU ML: 0.33 / σ(F): 1.35 / Phase error: 20.31 / Stereochemistry target values: ML Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORDS CONTAIN ISOTROPIC EQUIVALENTS OF THE SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORDS CONTAIN SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Rfree
0.221
2310
5.1 %
Rwork
0.175
-
-
obs
0.177
45756
99.8 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 45.03 Å2 / ksol: 0.34 e/Å3
Displacement parameters
Biso mean: 50.8 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.5799 Å2
-0 Å2
-0 Å2
2-
-
0.5799 Å2
0 Å2
3-
-
-
-1.1599 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→44.38 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6580
0
12
233
6825
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
6733
X-RAY DIFFRACTION
f_angle_d
1.013
9169
X-RAY DIFFRACTION
f_dihedral_angle_d
16.458
2419
X-RAY DIFFRACTION
f_chiral_restr
0.067
1048
X-RAY DIFFRACTION
f_plane_restr
0.005
1215
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6-2.6531
0.3003
142
0.2366
2534
X-RAY DIFFRACTION
100
2.6531-2.7108
0.3229
143
0.2418
2493
X-RAY DIFFRACTION
100
2.7108-2.7738
0.3028
138
0.2338
2531
X-RAY DIFFRACTION
100
2.7738-2.8432
0.2863
146
0.2261
2509
X-RAY DIFFRACTION
100
2.8432-2.92
0.2754
156
0.2151
2527
X-RAY DIFFRACTION
100
2.92-3.006
0.2968
131
0.2053
2531
X-RAY DIFFRACTION
100
3.006-3.103
0.2503
137
0.2053
2530
X-RAY DIFFRACTION
100
3.103-3.2138
0.2415
142
0.1855
2542
X-RAY DIFFRACTION
100
3.2138-3.3425
0.2123
121
0.175
2559
X-RAY DIFFRACTION
100
3.3425-3.4945
0.24
135
0.1642
2547
X-RAY DIFFRACTION
100
3.4945-3.6787
0.1887
133
0.1439
2569
X-RAY DIFFRACTION
100
3.6787-3.909
0.1705
112
0.1294
2568
X-RAY DIFFRACTION
100
3.909-4.2106
0.1662
126
0.127
2564
X-RAY DIFFRACTION
100
4.2106-4.634
0.1633
146
0.1179
2569
X-RAY DIFFRACTION
100
4.634-5.3036
0.1606
141
0.1288
2588
X-RAY DIFFRACTION
100
5.3036-6.6783
0.1955
138
0.1627
2602
X-RAY DIFFRACTION
100
6.6783-44.3861
0.1959
123
0.1701
2683
X-RAY DIFFRACTION
98
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
0.4962
-0.1872
0.4048
0.3829
0.0966
1.5154
-0.0711
0.0774
0.0956
-0.0562
0.0357
-0.0707
-0.1564
0.2005
0
0.1496
-0.0268
-0.0009
0.2107
0.0141
0.2659
6.5886
-48.1608
9.0899
2
0.8283
0.0919
-0.4285
0.9965
-0.2198
0.9319
0.035
0.2007
-0.0244
-0.249
-0.0358
-0.1524
0.0006
-0.0163
0
0.1927
0.0344
0.0902
0.2075
0.0151
0.1112
-6.1424
-47.5262
-27.4581
3
0.3779
-0.0261
0.3119
1.1208
0.5595
0.498
0.0485
0.0299
-0.0783
0.116
-0.0372
0.0909
0.0116
0.0097
-0
0.2451
0.0049
0.0381
0.228
-0.0147
0.217
-16.653
-77.3881
-5.2737
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINA
2
X-RAY DIFFRACTION
2
CHAINB
3
X-RAY DIFFRACTION
3
CHAINC
+
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