X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 294 20% PEG 4000, 10% Isopropanol, 0.1 M Na-HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Unit Cell:
a: 106.562 Å b: 106.560 Å c: 75.601 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 42 21 2
Crystal Properties:
Matthew's Coefficient: 3.00 Solvent Content: 58.99
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 2.65 35.63 11653 357 88.7 0.224 0.284 40.0
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
2.65 50.00 91.7 0.117 ? 9.8 20.4 12063 12063 0 ? 23.6
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 2.65 2.74 50.9 ? ? 5.1 6.1 653
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 0.97900 NSLS X29A
Software
Software Name Purpose Version
CNS refinement 1.1
CBASS data collection .
HKL-2000 data reduction .
HKL-2000 data scaling .
SHELX phasing .
SHARP phasing .
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