Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jan 24, 2008 Details: White beam slits, cryo-cooled first and sagittally bent second crystal of double crystal monochromator (DCM), vertically focusing mirror (VFM)
Radiation
Monochromator: White beam slits, cryo-cooled first and sagittally bent second crystal of double crystal monochromator (DCM), vertically focusing mirror (VFM) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 3→3.11 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.583 / Mean I/σ(I) obs: 1.4 / Num. unique all: 7292 / Χ2: 0.823 / % possible all: 86.9
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Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
PHENIX
refinement
PDB_EXTRACT
3.004
dataextraction
HKL-2000
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
MOLREP
phasing
Refinement
Starting model: eEF2-ExoA(E546H)-NAD+ Resolution: 3→19.899 Å / FOM work R set: 0.777 / Isotropic thermal model: isotropic with TLS / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / Stereochemistry target values: ml Details: When refining TLS, the output PDB file always has the ANISOU records for the atoms involved in TLS groups. The anisotropic B-factor in ANISOU records is the total B-factor (B_tls + B_ ...Details: When refining TLS, the output PDB file always has the ANISOU records for the atoms involved in TLS groups. The anisotropic B-factor in ANISOU records is the total B-factor (B_tls + B_individual). The isotropic equivalent B-factor in ATOM records is the mean of the trace of the ANISOU matrix divided by 10000 and multiplied by 8*pi^2 and represents the isotropic equivalent of the total B-factor (B_tls + B_individual). To obtain the individual B-factors, one needs to compute the TLS component (B_tls) using the TLS records in the PDB file header and then subtract it from the total B-factors (on the ANISOU records).