X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 277 45% MPD, 200mM Ammonium Acetate, 100mM Bis-Tris (pH 5.5), VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 114.810 Å b: 114.810 Å c: 353.917 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 3.92 Solvent Content: 68.65
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 2.75 49.31 60259 1827 96.3 0.244 0.284 52.0
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
2.75 50 99.3 0.09 ? 7.1 34.2 62345 62345 0 0 55.7
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 2.75 2.8 97.3 ? ? 3 33.8 ?
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 NSLS BEAMLINE X29A 0.9290 NSLS X29A
Software
Software Name Purpose Version
CBASS data collection .
SHELXD phasing .
SHARP phasing .
Coot model building .
CNS refinement 1.1
HKL-2000 data reduction .
HKL-2000 data scaling .
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