X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 289 1 M tri-sodium citrate, 0.1 M sodium cacodylate, 0.01 M coenzyme A, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Unit Cell:
a: 114.820 Å b: 114.820 Å c: 119.074 Å α: 90.000° β: 90.000° γ: 120.000°
Symmetry:
Space Group: H 3 2
Crystal Properties:
Matthew's Coefficient: 4.21 Solvent Content: 70.77
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 1.890 38.2 24310 1239 99.970 0.165 0.192 26.902
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
1.890 38.2 100.000 0.065 ? 9.500 12.300 24323 24323 0 0 40.3
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 1.89 1.92 100.00 ? ? 3.81 12.40 1205
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 APS BEAMLINE 19-ID 0.9792 APS 19-ID
Software
Software Name Purpose Version
DENZO data reduction .
SCALEPACK data scaling .
REFMAC refinement 5.5.0102
PDB_EXTRACT data extraction 3.005
SBC-Collect data collection .
HKL-3000 data reduction .
MOLREP phasing .
HKL-3000 phasing .
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