Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.17→44.9 Å / Num. obs: 73568 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / Redundancy: 6.22 % / Biso Wilson estimate: 17.07 Å2 / Rmerge(I) obs: 0.074 / Net I/σ(I): 12.1
Reflection shell
Resolution: 1.17→1.2 Å / Rmerge(I) obs: 1.278 / Mean I/σ(I) obs: 1.1 / % possible all: 89.5
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.6.0077
refinement
XSCALE
datascaling
PDB_EXTRACT
3.22
dataextraction
XDS
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INHOUSE MODEL Resolution: 1.17→44.9 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.971 / SU B: 1.322 / SU ML: 0.026 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.035 / ESU R Free: 0.039 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: BOTH ENANTIOMERS BIND, SEE ALTERNATE CONF FOR LIGAND SHORT 2.3A H-BOND OF ONE OH TO GLU SIDE-CHAIN SUPPORTED BY DENSITY POSSIBLY SEVERAL SLIGHTLY DIFFERENT CONFORMATIONS OF GLU BUT NOT ...Details: BOTH ENANTIOMERS BIND, SEE ALTERNATE CONF FOR LIGAND SHORT 2.3A H-BOND OF ONE OH TO GLU SIDE-CHAIN SUPPORTED BY DENSITY POSSIBLY SEVERAL SLIGHTLY DIFFERENT CONFORMATIONS OF GLU BUT NOT MODELED. HYDROGENS HAVE BEEN USED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18
3562
5.1 %
RANDOM
Rwork
0.139
-
-
-
obs
0.141
66598
94.6 %
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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