X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 8.5 291 0.2 M Sodium malonate dibasic monohydrate, 0.1 M Bis-Tris propane pH: 8.5, 20 % w/v PEG 3350
Unit Cell:
a: 135.624 Å b: 60.275 Å c: 159.501 Å α: 90.000° β: 90.810° γ: 90.000°
Symmetry:
Space Group: I 1 2 1
Crystal Properties:
Matthew's Coefficient: 2.54 Solvent Content: 51.60
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 1.820 45.483 114636 5892 98.984 ? 0.2075 27.829
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
1.82 45.483 99.0 ? ? 6.1 3.6 ? 114678 ? ? ?
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 1.82 1.85 ? ? ? 0.6 ? ?
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 AUSTRALIAN SYNCHROTRON BEAMLINE MX2 0.9537 Australian Synchrotron MX2
Software
Software Name Purpose Version
REFMAC refinement 5.8.0425
XDS data reduction .
Aimless data scaling .
PHASER phasing .
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