X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.9 ? (2S,5S)5FMORN-OAT WAS CO-CRYSTALLIZED FROM 6-10% PEG 6000, 1MM DTT, 120-160 MM NACL, 10-20% GLYCEROL, 50 MM TRICIN, PH 7.9.
Unit Cell:
a: 115.280 Å b: 115.280 Å c: 186.810 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 32 2 1
Crystal Properties:
Matthew's Coefficient: 2.65 Solvent Content: 50.9
Refinement Statistics
Diffraction ID Structure Solution Method Cross Validation Method Resolution Limit (High) Resolution Limit (Low) Number of Reflections (Observed) Number of Reflections (R-free) Percent Reflections (Observed) R-Work R-Free Mean Isotropic
X-RAY DIFFRACTION DIFFERENCE FOURIER TECHNIQUES THROUGHOUT 1.95 19.6 101836 7077 97.0 0.2060000 0.2320000 25.2
Data Collection
Overall
Resolution Limit (High) Resolution Limit (Low) Percent Possible (Observed) R Merge I (Observed) R Sym I (Observed) Net I Over Average Sigma (I) Redundancy Number Reflections (All) Number Reflections (Observed) Observed Criterion Sigma (F) Observed Criterion Sigma (I) B (Isotropic) From Wilson Plot
1.95 19.9 97.0 ? 0.0760000 12.5 3.2 ? 101836 ? 0.0 ?
Highest Resolution Shell
# Resolution Limits (Low) Resolution Limits (High) Percent Possible (All) Percent Possible (Observed) R-Sym I (Observed) Mean I Over Sigma (Observed) Redundancy Number Unique Reflections (All)
1 1.95 1.98 94. ? 0.3500000 3.4 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 90 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON MPG/DESY, HAMBURG BEAMLINE BW6 ? MPG/DESY, HAMBURG BW6
Software
Software Name Purpose Version
X-PLOR model building .
REFMAC refinement .
X-PLOR refinement .
DENZO data reduction .
SCALEPACK data scaling .
X-PLOR phasing .
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