X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.0 294 2.4 M sodium malonate, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Unit Cell:
a: 70.702 Å b: 71.880 Å c: 143.159 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 2 2 21
Crystal Properties:
Matthew's Coefficient: 2.54 Solvent Content: 51.54
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 SAD THROUGHOUT 2.400 32 29019 1475 99.040 0.194 0.235 29.015
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
2.400 32 99.000 0.119 ? 13.500 9.000 29050 29050 0 0 51.2
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 2.40 2.44 97.40 ? ? 2.88 7.60 1385
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-BM 0.9792 APS 19-BM
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 .
SHELXD phasing .
MLPHARE phasing .
DM phasing .
SOLVE phasing .
RESOLVE phasing .
HKL-3000 phasing .
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