SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB" 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.
Type: ADSC CCD / Detector: CCD / Date: Dec 18, 2004 / Details: BENT MIRROR
Radiation
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9392 Å / Relative weight: 1
Reflection
Resolution: 1.2→50 Å / Num. obs: 122171 / % possible obs: 96 % / Observed criterion σ(I): -3 / Redundancy: 2.1 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 12.46
Reflection shell
Resolution: 1.2→1.3 Å / Redundancy: 2.1 % / Rmerge(I) obs: 0.12 / Mean I/σ(I) obs: 6.47 / % possible all: 93.5
-
Processing
Software
Name
Version
Classification
XDS
datareduction
XSCALE
datascaling
SHELXD
phasing
SHELXE
phasing
REFMAC
5.2.0005
refinement
Refinement
Method to determine structure: OTHER / Resolution: 1.2→10 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.972 / SU B: 0.643 / SU ML: 0.014 / Cross valid method: THROUGHOUT / ESU R: 0.03 / ESU R Free: 0.03 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. SIDECHAIN OCCUPANCIES HAVE BEEN REDUCED BECAUSE OF STRONG NEGATIVE PEAKS IN DIFFERENCE FOURIER MAPS IN RESIDUES VAL 53, LYS 109, ASN 115, ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. SIDECHAIN OCCUPANCIES HAVE BEEN REDUCED BECAUSE OF STRONG NEGATIVE PEAKS IN DIFFERENCE FOURIER MAPS IN RESIDUES VAL 53, LYS 109, ASN 115, SER 116, LYS 145, LYS 169, SER 178, GLU 186, GLN 240
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.128
3234
5.1 %
RANDOM
Rwork
0.106
-
-
-
obs
0.107
60646
96.3 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK