Mass: 18.015 Da / Num. of mol.: 118 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
N
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 1.82 Å3/Da / Density % sol: 32.44 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: D.m. Plk4 PB3 was crystallized using a mother liquor (1 ml) containing 32% PEG 4000, 200 mM Li2SO4, and 200 mM Tris at pH 8.5. The hanging drop initial condition was 2 ul mother liquor plus ...Details: D.m. Plk4 PB3 was crystallized using a mother liquor (1 ml) containing 32% PEG 4000, 200 mM Li2SO4, and 200 mM Tris at pH 8.5. The hanging drop initial condition was 2 ul mother liquor plus 2 ul (15 mg/ml stock) Plk4 PB3. Crystals were transferred to a cryo condition containing mother liquor plus 20% ethylene glycol
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Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Aug 7, 2011
Radiation
Monochromator: Si (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.75→50 Å / Num. obs: 14468 / % possible obs: 93.4 % / Redundancy: 3.5 % / Biso Wilson estimate: 19.84 Å2 / Rmerge(I) obs: 0.048 / Χ2: 1.033 / Net I/σ(I): 20.2
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique obs
Χ2
Diffraction-ID
% possible all
1.75-1.81
2.4
0.251
961
1.099
1
62.4
1.81-1.89
2.7
0.195
1189
1.007
1
78.8
1.89-1.97
3.3
0.141
1458
1.14
1
93.5
1.97-2.07
3.7
0.106
1531
1.077
1
99.9
2.07-2.2
3.7
0.078
1542
1.033
1
100
2.2-2.38
3.5
0.067
1538
1.045
1
99.9
2.38-2.61
3.7
0.063
1554
0.93
1
99.9
2.61-2.99
3.7
0.055
1543
0.97
1
99.9
2.99-3.77
3.7
0.041
1567
1.054
1
99.7
3.77-50
3.6
0.035
1585
1.028
1
99.6
-
Processing
Software
Name
Version
Classification
PHENIX
v1.8
refinement
HKL-2000
datascaling
PDB_EXTRACT
3.27
dataextraction
HKL-2000
datareduction
PHENIX
v1.8
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.75→39.617 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 25.55 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2327
1420
10.01 %
Rwork
0.1922
12766
-
obs
0.1964
14186
91.38 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
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