X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 4.5 293.15 polyethylene glycol 1000, lithium sulfate monohydrate, phosphate/citrate
Unit Cell:
a: 57.403 Å b: 55.559 Å c: 61.775 Å α: 90.00° β: 116.12° γ: 90.00°
Symmetry:
Space Group: I 1 2 1
Crystal Properties:
Matthew's Coefficient: 3.28 Solvent Content: 62.51
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 2.597 39.253 5314 296 97.02 0.2494 0.2657 ?
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
2.59 39.253 97.2 0.072 ? 8.1 2.8 ? 5477 ? ? 23.59
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 2.59 2.71 95.0 ? ? 0.553 2.7 ?
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
PHENIX refinement (1.14_3260)
xia2 data reduction .
Aimless data scaling .
PHASER phasing .
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