Mass: 18.015 Da / Num. of mol.: 404 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUES ALA 367 VAL
Sequence details
RESIDUES 371 TO 373 IN THE RECORDS BELOW BELONG TO A SECTION OF THE RECOMBINANT AFFINITY TAG, AND ...RESIDUES 371 TO 373 IN THE RECORDS BELOW BELONG TO A SECTION OF THE RECOMBINANT AFFINITY TAG, AND ARE THEREFORE MAPPED TO THEMSELVES.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
% possible obs: 97.2 % / Rmerge(I) obs: 0.316 / Mean I/σ(I) obs: 4.5
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Processing
Software
Name
Version
Classification
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
phasing
MLPHARE
phasing
REFMAC
5.1.24
refinement
Refinement
Method to determine structure: OTHER / Resolution: 2.1→76.7 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.899 / SU B: 5.558 / SU ML: 0.149 / Cross valid method: THROUGHOUT / ESU R: 0.254 / ESU R Free: 0.232 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: RESIDUES 1-6 AND IN LOOP 239-243 WERE DISORDERED AND COULD NOT BE MODELED. MOST REFINEMENT CARRIED OUT AGAINST A TRUNCATED DATASET TO AVOID RADIATION DAMAGE EFFECTS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.287
1225
5.1 %
RANDOM
Rwork
0.208
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obs
0.212
22691
97.7 %
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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