X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 291 0.2 M (CH3COO)2Ca xH2O. 20% PEG3350, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Unit Cell:
a: 38.871 Å b: 82.842 Å c: 83.433 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 1.90 Solvent Content: 35.37
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 ? 1.65 41.716 33225 1683 99.80 0.1894 0.2221 ?
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
1.65 50 100.0 0.074 0.074 27.131 7.1 ? 33301 0 -3 ?
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 1.65 1.71 100.0 ? 0.56 3.59 7.0 3280
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 ALS BEAMLINE 8.3.1 1.1 ALS 8.3.1
Software
Software Name Purpose Version
HKL-2000 data collection .
PHASER phasing .
PHENIX refinement (phenix.refine: 1.6.2_432)
HKL-2000 data reduction .
SCALEPACK data scaling .
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