X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.6 293 0.1 M HEPES/NaOH, 47% w/v MPD, pH 6.6, VAPOR DIFFUSION, HANGING DROPS, temperature 293K
Unit Cell:
a: 126.894 Å b: 126.894 Å c: 156.707 Å α: 90.000° β: 90.000° γ: 120.000°
Symmetry:
Space Group: P 31 2 1
Crystal Properties:
Matthew's Coefficient: 2.50 Solvent Content: 50.76
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 ? THROUGHOUT 2.1000 33.1800 80956 4267 99.7600 0.1681 0.2065 39.0880
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
2.100 35 99.8 0.083 ? 19.1 10.33 162481 162157 0 -3.0 37.056
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 2.100 2.160 98.8 ? ? 2.830 ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON BESSY BEAMLINE 14.1 2.0 BESSY 14.1
Software
Software Name Purpose Version
XSCALE data scaling .
REFMAC refinement 5.6.0117
PDB_EXTRACT data extraction 3.11
MAR345dtb data collection .
XDS data reduction .
Auto-Rickshaw phasing .
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