X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 0.2 M sodium thiocyanate, 20% w/v PEG 3350
Unit Cell:
a: 19.664 Å b: 27.322 Å c: 22.613 Å α: 90.000° β: 89.601° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.69 Solvent Content: 27.10
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 1.45 22.61 4212 427 96.45 0.1432 0.1729 11.86
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
1.45 22.61 96.32 0.1 ? 11.1 5.5 ? 4214 ? ? ?
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 3.92 22.62 95.78 ? ? 37.2 5.5 ?
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 ESRF BEAMLINE MASSIF-3 0.967697 ESRF MASSIF-3
Software
Software Name Purpose Version
PHENIX refinement 1.21.2_5419
DIALS data reduction 3.8
DIALS data scaling 3.8
PHASER phasing 2.8.3
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