Group: Atomic model / Derived calculations ...Atomic model / Derived calculations / Non-polymer description / Other / Structure summary / Version format compliance
SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "XG" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "XG" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Mass: 18.015 Da / Num. of mol.: 267 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
THE RESIDUE X 804 WAS ORIGINALLY DEPOSITED AS A ISOLATED SULFUR ATOM. AS PART OF REMEDIATION, THIS ...THE RESIDUE X 804 WAS ORIGINALLY DEPOSITED AS A ISOLATED SULFUR ATOM. AS PART OF REMEDIATION, THIS HAS BEEN CHANGED TO UNX (UNKNOWN ATOM OR LIGAND) AS THE HETEROGEN S IS NOW OBSOLETE IN THE PDB HETGROUP DICTIONARY.
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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: 2.77 Å3/Da / Density % sol: 56 % / Description: AUTHOR USED THE SF DATA FROM ENTRY 1AA6.
Crystal grow
Details: SEE 1AA6
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Data collection
Diffraction source
Source: SYNCHROTRON
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 2.27→34.5 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.897 / SU B: 10.984 / SU ML: 0.142 / Cross valid method: THROUGHOUT / ESU R: 0.309 / ESU R Free: 0.224 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THIS IS A REINTERPRETATION OF ENTRY 1AA6. THE MAIN DIFFERENCES ARE LOCATED IN RESIDUES 138-146. 297-302 HAVE BEEN REMODELED AS WELL, BUT ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THIS IS A REINTERPRETATION OF ENTRY 1AA6. THE MAIN DIFFERENCES ARE LOCATED IN RESIDUES 138-146. 297-302 HAVE BEEN REMODELED AS WELL, BUT MIGHT BE PARTIALLY IN THE OLD (1AA6) CONFORMATION. POOR FIT FOR RESIDUES 408-412, 631-632, 653-657
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.226
1645
4.6 %
RANDOM
Rwork
0.175
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obs
0.178
34111
88.5 %
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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: MASK