X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.0 277 5-10% PEG-4000, PH 4.0, T=4 DEG C, temperature 277K
Unit Cell:
a: 40.960 Å b: 52.570 Å c: 50.470 Å α: 90.00° β: 100.43° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.51 Solvent Content: 51.
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 ? 1.55 25.3 ? ? 83.9 0.193 ? 19.6
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
1.55 25.3 83.9 0.075 ? 7.7 3.1 ? 26211 ? 0.0 ?
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 1.55 1.59 30.7 ? ? ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 298 K
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
ROTATING ANODE SIEMENS ? ? ?
Software
Software Name Purpose Version
XDS data scaling .
CCP4 data reduction .
SHELXL-93 model building .
X-PLOR model building 3.1
SHELXL-93 refinement .
X-PLOR refinement 3.1
XDS data reduction .
CCP4 data scaling .
SHELXL-93 phasing .
X-PLOR phasing 3.1
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