X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 298 0.1 M trisodium citrate-NaOH pH 3.5, 0.2 M LiCl, 29% PEG 6000 with 10 mg/mL Pyr5
Unit Cell:
a: 41.101 Å b: 96.037 Å c: 94.803 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 1.91 Solvent Content: 35.50
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 2.29 48.02 31438 2925 95.2 0.1920 0.2467 27.94
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
2.29 48.02 95.2 0.1743 ? 3.14 2.5 ? 31468 ? ? 26.21
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 2.29 2.33 ? ? ? 1.74 ? ?
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 APS BEAMLINE 23-ID-B 0.96802 APS 23-ID-B
Software
Software Name Purpose Version
PHENIX refinement 1.21.1_5286
DIALS data reduction .
Aimless data scaling .
PHASER phasing .
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