X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 277.0 0.1 M KH2PO4, 0.1 M Tris-HCl pH 4.0, 40% PEG 4000, MICROBATCH UNDER OIL, temperature 277.0K
Unit Cell:
a: 119.673 Å b: 64.841 Å c: 114.972 Å α: 90.00° β: 96.39° γ: 90.00°
Symmetry:
Space Group: C 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.35 Solvent Content: 47.74
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 1.90 50.00 104854 5077 77.5 0.2037 0.2400 21.4
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
1.90 50.0 93.0 0.079 0.068 11.0 1.7 118245 118245 0 0 7.1
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 1.90 2.00 83.0 ? 0.330 ? 1.3 ?
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 X4A 0.979 NSLS X4A
Software
Software Name Purpose Version
HKL-2000 data collection .
SHELXD phasing .
CNS refinement 1.2
HKL-2000 data reduction .
HKL-2000 data scaling .
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