calcium-dependent protein serine/threonine kinase activity / non-specific serine/threonine protein kinase / protein serine kinase activity / calcium ion binding / ATP binding Similarity search - Function
Monochromator: NONE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2→37.7 Å / Num. obs: 36894 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 24.7 % / Biso Wilson estimate: 28.72 Å2 / Rmerge(I) obs: 0.062 / Rsym value: 0.059 / Net I/σ(I): 36
Reflection shell
Resolution: 2→2.11 Å / Redundancy: 23.4 % / Rmerge(I) obs: 0.387 / Mean I/σ(I) obs: 9.7 / Rsym value: 0.371 / % possible all: 99.8
-
Processing
Software
Name
Version
Classification
PHASER
phasing
PHENIX
(phenix.refine: 1.8.1_1168)
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: THEORETICAL MODEL OF CDPK2 GENERATED BY THE SWISS- MODEL SERVER Resolution: 2→37.68 Å / SU ML: 0.21 / Isotropic thermal model: none / σ(F): 1.45 / Phase error: 22.25 / Stereochemistry target values: ML / Details: NONE
Rfactor
Num. reflection
% reflection
Rfree
0.23
2004
5.44 %
Rwork
0.193
-
-
obs
0.195
36831
99.9 %
all
-
36839
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 28.1 Å2
Refinement step
Cycle: LAST / Resolution: 2→37.68 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3274
0
44
226
3544
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
3401
X-RAY DIFFRACTION
f_angle_d
1.022
4596
X-RAY DIFFRACTION
f_dihedral_angle_d
13.86
1265
X-RAY DIFFRACTION
f_chiral_restr
0.073
519
X-RAY DIFFRACTION
f_plane_restr
0.004
572
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2-2.05
0.2708
132
0.1967
2445
X-RAY DIFFRACTION
100
2.05-2.1054
0.2539
153
0.1921
2451
X-RAY DIFFRACTION
100
2.1054-2.1674
0.2335
134
0.1841
2430
X-RAY DIFFRACTION
100
2.1674-2.2373
0.2176
144
0.1818
2461
X-RAY DIFFRACTION
100
2.2373-2.3173
0.2803
140
0.1813
2440
X-RAY DIFFRACTION
100
2.3173-2.4101
0.2199
147
0.1817
2461
X-RAY DIFFRACTION
100
2.4101-2.5197
0.2357
137
0.1887
2471
X-RAY DIFFRACTION
100
2.5197-2.6525
0.225
141
0.1948
2475
X-RAY DIFFRACTION
100
2.6525-2.8187
0.2782
150
0.2089
2482
X-RAY DIFFRACTION
100
2.8187-3.0362
0.2602
137
0.2192
2482
X-RAY DIFFRACTION
100
3.0362-3.3416
0.2799
140
0.2049
2510
X-RAY DIFFRACTION
100
3.3416-3.8247
0.2294
144
0.1892
2517
X-RAY DIFFRACTION
100
3.8247-4.8172
0.1909
150
0.1721
2543
X-RAY DIFFRACTION
100
4.8172-37.6906
0.2014
155
0.2013
2659
X-RAY DIFFRACTION
100
+
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