X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 7.0 293 1.1 M Sodium malonate dibasic monohydrate, 0.1 M HEPES, 0.5 % v/v Jeffamine ED-2003
Unit Cell:
a: 58.696 Å b: 58.696 Å c: 83.329 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: I 41 2 2
Crystal Properties:
Matthew's Coefficient: 2.10 Solvent Content: 41.29
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 1.95 29.40 5596 281 99.96 0.2216 0.2451 38.31
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
1.95 29.4 99.96 ? ? 15.67 23.0 ? 5598 ? ? 31.36
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 1.95 2.02 ? ? ? ? ? ?
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 DIAMOND BEAMLINE I24 0.62 Diamond I24
Software
Software Name Purpose Version
PHENIX refinement 1.21_5207
DIALS data reduction .
Aimless data scaling .
PHASER phasing .
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