X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 301 NH4SO4, hepes, hexanediol, Jeffamine-600 and water, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 301K
Unit Cell:
a: 52.914 Å b: 64.425 Å c: 60.467 Å α: 90.00° β: 90.02° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.92 Solvent Content: 35.80
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 THROUGHOUT 2.11 50.0 21619 1059 91.8 ? 0.31 ?
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
2.11 50.0 91.8 0.065 0.054 21.2 9.8 23540 21619 2.0 2.0 ?
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 2.11 ? ? ? 0.047 2.12 4.9 2500
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 119 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE RIGAKU 1.54178 ? ?
Software
Software Name Purpose Version
HKL-2000 data collection .
SCALEPACK data scaling .
MOLREP phasing .
CNS refinement 1.0
HKL-2000 data reduction .
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