X-RAY DIFFRACTION

Crystallization Details
Method pH Temprature Details
X-RAY DIFFRACTION ? 293 0.2 M MgCl2, 0.1 M TRIS pH 8.5, 25% PEG 3350
Unit Cell:
a: 57.308 Å b: 118.508 Å c: 67.126 Å α: 90.000° β: 109.148° γ: 90.000°
Symmetry:
Space Group: P 1 21 1
Crystal Properties:
Matthew's Coefficient: 2.22 Solvent Content: 44.50
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 2.00 31.71 56550 2902 99.08 0.1906 0.2202 40.53
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
2.00 55.91 99.3 0.153 ? 7.7 6.8 ? 56684 ? ? 34.96
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 2.00 2.05 98.2 ? ? 1.9 5.7 ?
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 ALBA BEAMLINE XAIRA 0.97918 ALBA XAIRA
Software
Software Name Purpose Version
PHENIX refinement 2.0_5936
xia2 data reduction .
Aimless data scaling .
PHASER phasing 2.8.3
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