X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 298 0.1M Tris-HCl, pH 7.0-8.0, 3.5 - 4.0 ammonium formate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Unit Cell:
a: 206.623 Å b: 206.623 Å c: 56.174 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 63 2 2
Crystal Properties:
Matthew's Coefficient: 4.48 Solvent Content: 72.54
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 MIR THROUGHOUT 2.50 14.96 22664 862 91.2 0.243 0.299 65.8
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
2.50 15 98.5 0.097 ? ? 5.86 24873 24873 0.0 0.0 36.5
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 2.50 2.53 85.5 ? ? ? 3.54 1051
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 100.00 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON NSLS BEAMLINE X9B 0.97178 NSLS X9B
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
SOLVE phasing .
Rotptf_6D model building .
CNS refinement 1.0
ROTPTF phasing V. 6D
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