X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION 6.5 293.15 8.25% PEG 3350 4.95% MPD 0.2 M Lithium sulfate 0.1 M imidazole/hydrochloric acid pH 6.5 20% Ethylene glycol added after crystallization
Unit Cell:
a: 81.450 Å b: 84.368 Å c: 126.239 Å α: 90.000° β: 90.000° γ: 90.000°
Symmetry:
Space Group: P 21 21 21
Crystal Properties:
Matthew's Coefficient: 2.86 Solvent Content: 56.93
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 2.70 50 24449 1223 99 0.2249 0.2690 50.13
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
2.7 50 99.57 0.3974 ? 8.47 27.3 ? 24546 ? ? 48.56
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 2.7 2.797 99 ? ? ? 26.4 ?
Diffraction
Diffraction experiment
Crystal ID Scattering Type Data Collection Temprature Detector Detector Type Details Collection Date Monochromator Protocol
1 80 K ?
Radiation Source
Source Type Wavelength List Synchrotron Site Beamline
SYNCHROTRON DIAMOND BEAMLINE I04 0.9537 Diamond I04
Software
Software Name Purpose Version
PHENIX model building 1.20.1_4487
PHENIX refinement 1.20.1_4487
xia2 data scaling .
xia2 data reduction .
PHASER phasing .
PDB_EXTRACT data extraction .
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