X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 291 0.2 M Ammonium sulfate, 25% PEG 3350, 0.1 M Hepes buffer, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Unit Cell:
a: 77.146 Å b: 78.873 Å c: 54.987 Å α: 90.00° β: 115.96° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 1.86 Solvent Content: 33.72
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 SAD THROUGHOUT 1.40 37.10 53222 2838 96.34 0.13487 0.15379 18.243
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
1.40 37.10 96.4 0.046 ? 40.9 6.9 56074 56074 0 0 20.60
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 1.40 1.43 62.7 ? ? 2.03 3.1 ?
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 0.97900 APS 19-ID
Software
Software Name Purpose Version
REFMAC refinement 5.2.0019
SBC-Collect data collection .
HKL-3000 data reduction .
HKL-3000 data scaling .
SHELXD phasing .
MLPHARE phasing .
DM phasing .
SOLVE phasing .
RESOLVE phasing .
HKL-3000 phasing .
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