Mass: 18.015 Da / Num. of mol.: 191 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.32 Å3/Da / Density % sol: 62.98 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 2.3 uL of deltaIBB-importin alpha concentrated to 20 mg/ml were mixed with 0.7 microlitre of a 2-fold molar excess of hPLSCR4-NLS peptide; 3 uL of reservoir solution containing ~0.8 M sodium ...Details: 2.3 uL of deltaIBB-importin alpha concentrated to 20 mg/ml were mixed with 0.7 microlitre of a 2-fold molar excess of hPLSCR4-NLS peptide; 3 uL of reservoir solution containing ~0.8 M sodium citrate, 100 mM Hepes, and 10 mM beta-mercaptoethanol were added to the drop, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Resolution: 2.5→29.81 Å / SU ML: 0.33 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 21.06 / Stereochemistry target values: ML Details: Refinement using rigid body refinement, simulated annealing and isotropic B-factor in PHENIX
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2256
1127
5.05 %
Random
Rwork
0.1874
-
-
-
obs
0.1893
22316
91.87 %
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Solvent computation
Shrinkage radii: 0.95 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 30.45 Å2 / ksol: 0.372 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
2.0993 Å2
-0 Å2
0 Å2
2-
-
-2.187 Å2
-0 Å2
3-
-
-
0.0878 Å2
Refinement step
Cycle: LAST / Resolution: 2.5→29.81 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3294
0
0
191
3485
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
3354
X-RAY DIFFRACTION
f_angle_d
1.092
4568
X-RAY DIFFRACTION
f_dihedral_angle_d
15.276
1227
X-RAY DIFFRACTION
f_chiral_restr
0.083
549
X-RAY DIFFRACTION
f_plane_restr
0.004
584
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.5-2.6137
0.3995
98
0.3006
1749
X-RAY DIFFRACTION
62
2.6137-2.7514
0.2862
123
0.2502
2268
X-RAY DIFFRACTION
80
2.7514-2.9237
0.2769
139
0.2132
2712
X-RAY DIFFRACTION
96
2.9237-3.1492
0.244
151
0.1959
2806
X-RAY DIFFRACTION
98
3.1492-3.4657
0.2497
152
0.1998
2824
X-RAY DIFFRACTION
99
3.4657-3.9662
0.2076
145
0.1647
2896
X-RAY DIFFRACTION
100
3.9662-4.9931
0.1669
159
0.1446
2898
X-RAY DIFFRACTION
100
4.9931-29.8122
0.1906
160
0.1782
3036
X-RAY DIFFRACTION
100
Refinement TLS params.
Method: refined / Origin x: 75.8842 Å / Origin y: 68.7668 Å / Origin z: 48.735 Å
11
12
13
21
22
23
31
32
33
T
0.0076 Å2
0.0099 Å2
0.0271 Å2
-
0.03 Å2
-0.0308 Å2
-
-
0.0106 Å2
L
0.1898 °2
0.1489 °2
0.1221 °2
-
0.1363 °2
0.112 °2
-
-
0.1059 °2
S
0.0208 Å °
0.0797 Å °
-0.0497 Å °
0.0009 Å °
0.0611 Å °
-0.0351 Å °
-0.0247 Å °
0.0287 Å °
0.1868 Å °
Refinement TLS group
Selection details: all
+
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