Mass: 18.015 Da / Num. of mol.: 184 / Source method: isolated from a natural source / Formula: H2O
Sequence details
POINT MUTATION INTRODUCED AT K241 INTO C241 WHEN COMPARED TO UNIPROT Q94M05
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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: 2.5 Å3/Da / Density % sol: 53 % Description: CRYSTALS OF P4 MUTANT K241C IN COMPLEX WITH ADP AND MG ARE ISOMORPOUS WITH P4-ADP-MG CRYSTALS
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.8021 Å / Relative weight: 1
Reflection
Resolution: 2.75→20 Å / Num. obs: 28398 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 6.8 % / Rmerge(I) obs: 0.17 / Net I/σ(I): 10
Reflection shell
Resolution: 2.75→2.85 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.77 / Mean I/σ(I) obs: 1.5 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
DENZO
datareduction
SCALEPACK
datascaling
CNS
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 2.75→100 Å / Cor.coef. Fo:Fc: 0.916 / Cor.coef. Fo:Fc free: 0.856 / SU B: 14.107 / SU ML: 0.288 / Cross valid method: THROUGHOUT / ESU R Free: 0.407 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.284
1403
5.1 %
RANDOM
Rwork
0.219
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obs
0.222
26270
97.6 %
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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