X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 277 0.02M CaCl2, 0.1M Na(CH3COO), 30% MPD, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Unit Cell:
a: 87.654 Å b: 87.654 Å c: 55.408 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 41 21 2
Crystal Properties:
Matthew's Coefficient: 2.37 Solvent Content: 48.14
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 THROUGHOUT 1.830 46.83 19483 997 99.310 0.196 0.224 16.491
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
1.830 50.000 99.300 0.075 0.075 12.100 6.100 19661 19523 ? ? ?
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 1.83 1.90 96.50 ? 0.578 ? 3.70 1836
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
ROTATING ANODE RIGAKU ? ? ?
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
PHASER phasing .
REFMAC refinement .
PDB_EXTRACT data extraction 2.000
CrystalClear data collection (MSC/RIGAKU)
HKL-2000 data reduction .
HKL-2000 data scaling .
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