X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 277 1.6 M Sodium Malonate Dibasic Monohydrate
Unit Cell:
a: 84.860 Å b: 84.860 Å c: 133.040 Å α: 90.00° β: 90.00° γ: 120.00°
Symmetry:
Space Group: P 32 2 1
Crystal Properties:
Matthew's Coefficient: 3.86 Solvent Content: 68.13
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 2.20 30.30 27671 1339 96.21 0.1871 0.2092 ?
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
2.20 30.66 96.6 0.175 ? 17.8 18.6 ? 27833 ? ? ?
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 2.20 2.26 ? 84.1 ? ? 18.8 ?
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 SSRF BEAMLINE BL18U1 0.9793 SSRF BL18U1
Software
Software Name Purpose Version
PHENIX refinement (1.19_4092: ???)
Aimless data scaling .
XDS data reduction .
PHASER phasing .
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