#1: Journal: Acta Crystallogr.,Sect.D / Year: 2004 Title: Purification, Crystallisation and Preliminary X-Ray Difffraction of a Proteolytic Fragment of Pdk1, Containing the Pleckstrin Homology Domain Authors: Komander, D. / Deak, M. / Morrice, N. / Van Aalten, D.M.F.
SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Resolution: 1.5→25 Å / Num. obs: 23341 / % possible obs: 98.6 % / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 17.7
Reflection shell
Resolution: 1.5→1.58 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 3.2 / % possible all: 99.5
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Processing
Software
Name
Version
Classification
REFMAC
5.1.24
refinement
DENZO
datareduction
SCALEPACK
datascaling
RSPS
phasing
MLPHARE
phasing
DM
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.5→25 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.947 / SU B: 1.332 / SU ML: 0.05 / Cross valid method: THROUGHOUT / ESU R: 0.088 / ESU R Free: 0.078 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE SIDE CHAINS OF SOME DISORDERED RESIDUES WERE REFINED EITHER WITH THE OCCUPANCY SET TO 0.02, OR THE RESIDUE WAS MUTATED TO ALA.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2
617
2.7 %
RANDOM
Rwork
0.145
-
-
-
obs
0.147
22641
98.2 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK