X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 5.5 294 0.1 M Bis-Tris (pH 5.5) and 17% PEG 10000; protein PF1862 at 40 mg/mL
Unit Cell:
a: 39.768 Å b: 42.120 Å c: 66.807 Å α: 90.000° β: 106.262° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.55 Solvent Content: 51.9
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 FREE R-VALUE 1.90 37.78 16930 823 99.82 0.1912 0.2304 44.04
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
1.90 42.12 99.9 0.070 ? 17.7 7.4 ? 16953 ? ? 31.2
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 1.90 1.94 98.4 ? ? 2.1 6.6 ?
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 RRCAT INDUS-2 BEAMLINE PX-BL21 0.997 RRCAT INDUS-2 PX-BL21
Software
Software Name Purpose Version
XDS data scaling .
PHENIX phasing .
Coot model building .
PHENIX refinement 1.21.2_5419
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