X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.5 291 25% PEG3350, 0.2M sodium chloride, 0.1M HEPES. 1:100 w/w subtilisin., pH 7.5, vapor diffusion, sitting drop, temperature 291K
Unit Cell:
a: 49.286 Å b: 166.500 Å c: 74.985 Å α: 90.00° β: 109.02° γ: 90.00°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.029 Solvent Content: 39.372
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 2.270 19.970 52485 1514 ? 0.230 0.269 40.330
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
2.270 20.000 100.000 0.068 ? 14.600 3.600 ? 52532 ? ? ?
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 2.27 2.31 100.00 ? ? ? 3.40 2578
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 FR-E 1.5418 ? ?
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
PHASER phasing .
PDB_EXTRACT data extraction 3.005
HKL-2000 data reduction .
HKL-2000 data scaling .
BUSTER refinement 2.8.0
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