X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 295 0.1M Imidazole; MES, 0.12M 1,6-Hexanediol; 1-Butanol 1,2-Propanediol (racemic); 2-Propanol; 1,4-Butanediol; 1,3-Propanediol, 30% Ethylene glycol; PEG 8000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Unit Cell:
a: 40.744 Å b: 47.352 Å c: 60.010 Å α: 82.15° β: 71.63° γ: 70.66°
Symmetry:
Space Group: P 1
Crystal Properties:
Matthew's Coefficient: 2.05 Solvent Content: 40.11
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 MOLECULAR REPLACEMENT ? 2.85 28.46 9225 440 98.5 0.241 0.278 28.20
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
2.850 28.460 98.5 0.17400 ? 7.4000 2.800 ? 9235 ? ? 36.34
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 2.85 3.00 98.0 ? 2.400 2.80
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 DIAMOND BEAMLINE I03 ? Diamond I03
Software
Software Name Purpose Version
Aimless data scaling 0.1.27
PHENIX refinement 1.8_1069
PDB_EXTRACT data extraction 3.14
xia2 data reduction .
MOLREP phasing .
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