X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 291 30% PEG 5000 MME, 0.2M Ammonium sulfate, 0.1M MES, 1:100 w/w subtilisin, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Unit Cell:
a: 102.264 Å b: 117.369 Å c: 37.717 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 2
Crystal Properties:
Matthew's Coefficient: 2.15 Solvent Content: 42.83
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 1.77 20.0 45184 1027 99.912 0.200 0.245 18.231
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
1.77 50.0 99.700 0.064 ? 11.000 7.100 ? 45281 ? ? ?
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 1.77 1.83 97.90 ? ? ? 6.60 4359
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 DW 1.5418 ? ?
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
PHASER phasing .
REFMAC refinement 5.5.0102
PDB_EXTRACT data extraction 3.005
HKL-2000 data reduction .
HKL-2000 data scaling .
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