Journal: To be Published Title: Structural and Biochemical Analysis of an Aurora B Kinase Mutant Reveals a Multistep Activation Mechanism Authors: Sessa, F. / Villa, F.
Mass: 506.196 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H17N6O12P3
Nonpolymer details
THE LIGAND HAS BEEN DEPOSITED UNDER THE HETEROGEN NAME A0P SEE REMARK 3 FOR DETAILS ON REFINEMENT ...THE LIGAND HAS BEEN DEPOSITED UNDER THE HETEROGEN NAME A0P SEE REMARK 3 FOR DETAILS ON REFINEMENT OF THIS COMPOUND.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.34 Å3/Da / Density % sol: 47.39 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.934 Å / Relative weight: 1
Reflection
Resolution: 3→25 Å / Num. obs: 7248 / % possible obs: 99 % / Observed criterion σ(I): 2 / Redundancy: 3.5 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 19.5
Reflection shell
Resolution: 3→3.09 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 3.8 / % possible all: 95.4
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→50 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.87 / SU B: 24.42 / SU ML: 0.436 / Cross valid method: THROUGHOUT / ESU R Free: 0.529 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE AUTHORS NOTICED DURING THE REFINEMENT OF THE A0P LIGAND A DIFFERENCE IN THE CANONICAL CHIRALITY DUE TO THE TORSION OF THE LIGAND ITSELF ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE AUTHORS NOTICED DURING THE REFINEMENT OF THE A0P LIGAND A DIFFERENCE IN THE CANONICAL CHIRALITY DUE TO THE TORSION OF THE LIGAND ITSELF WITHIN THE ACTIVE SITE OF THE ENZYME, AND THEREFORE DECIDED TO DEPOSIT THE COORDINATES AS THEY APPEAR IN THIS ENTRY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.29669
347
4.6 %
RANDOM
Rwork
0.23684
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obs
0.23963
7248
99.19 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK