X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.6 293 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystals obtained by streak-seeding
Unit Cell:
a: 45.241 Å b: 73.115 Å c: 52.910 Å α: 90.000° β: 109.530° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.44 Solvent Content: 49.57
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 MR FREE R-VALUE 1.2000 42.6390 97074 1000 95.8800 0.1442 0.1784 16.0854
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
1.200 42.638 95.800 0.048 ? 15.170 ? ? 97077 ? -3.000 11.720
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 1.200 1.270 93.000 ? ? 1.770 ? ?
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 BESSY BEAMLINE 14.1 0.918 BESSY 14.1
Software
Software Name Purpose Version
PHENIX refinement 1.9_1692
XSCALE data scaling .
PDB_EXTRACT data extraction 3.22
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