X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6 293 tacsimate pH 6.0 (6 % v/v), 10 mM MES monohydrate pH 6.0, polyethylene glycol 4000 (25 % w/v)
Unit Cell:
a: 78.400 Å b: 148.920 Å c: 159.400 Å α: 90.00° β: 90.00° γ: 90.00°
Symmetry:
Space Group: I 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.22 Solvent Content: 44.52
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 NONE 2.6 51.14 29097 1388 99.83 ? .25 49.42
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
2.6 51.14 99.83 0.20 ? 4.96 6.6 ? 29097 ? ? 45.68
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 2.6 2.69 99.83 ? ? ? 6.1 ?
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 MICROMAX-007 HF 1.54179 ? ?
Software
Software Name Purpose Version
PHENIX refinement (1.21.1_5286: ???)
Aimless data scaling 7
iMOSFLM data reduction 7.1
REFMAC refinement 5
MOLREP phasing 11
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