X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 295 10% PEG 8000, 0.1M Tris-HCl pH 7.0, 0.5% Ethyl acetate, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Unit Cell:
a: 49.397 Å b: 49.397 Å c: 127.094 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 31 2 1
Crystal Properties:
Matthew's Coefficient: 2.20 Solvent Content: 44.02
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 MAD THROUGHOUT 1.65 42.80 20085 2252 99.30 0.204 0.243 40.636
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
1.65 42.80 99.3 0.061 ? 14.6 17.1 22388 22388 0.0 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 1.65 1.71 94.1 ? ? 2.3 8.3 2075
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 APS BEAMLINE 19-ID 0.97888, 0.97934 APS 19-ID
Software
Software Name Purpose Version
REFMAC refinement 5.2.0019
SBC-Collect data collection .
HKL-3000 data collection .
HKL-3000 data reduction .
HKL-3000 data scaling .
HKL-3000 phasing .
SHELXCD phasing .
SHELXD phasing .
SHELXE model building .
MLPHARE phasing .
SOLVE phasing .
RESOLVE phasing .
PHENIX phasing .
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